IUCrData
@iucrdata.iucr.org
A peer-reviewed open-access data publication from the International Union of Crystallography (IUCr).
https://iucrdata.iucr.org/x/
https://iucrdata.iucr.org/x/
Angel-Nieto et al.: N,N′-Bis[tris(hydroxymethyl)methyl]propane-1,3-diamine (bis-tris propane) ##CrystalStructure##SupramolecularStructure##HydrogenBonds... ##IUCrhttps://journals.iucr.org/paper?S241431462500954X
N,N′-Bis[tris(hydroxymethyl)methyl]propane-1,3-diamine (bis-tris propane)
The crystal structure of a reagent frequently used for the preparation of buffer solutions is reported, showing that the molecule lies on a crystallographic mirror plane, and has a bent conformation.
journals.iucr.org
November 7, 2025 at 1:01 AM
Angel-Nieto et al.: N,N′-Bis[tris(hydroxymethyl)methyl]propane-1,3-diamine (bis-tris propane) ##CrystalStructure##SupramolecularStructure##HydrogenBonds... ##IUCrhttps://journals.iucr.org/paper?S241431462500954X
Grobbelaar et al.: Methyl 4,6-O-benzylidene-α-d-glucopyranoside monohydrate ##Glucopyranose##CrystalStructure##HydrogenBonds... ##IUCrhttps://journals.iucr.org/paper?S2414314625009472
Methyl 4,6-O-benzylidene-α-d-glucopyranoside monohydrate
The title compound is a hydrated, partially protected derivative of d-glucopyranose. Intermolecular interactions connect the entities of the asymmetric unit to a three-dimensional network.
journals.iucr.org
November 7, 2025 at 1:01 AM
Grobbelaar et al.: Methyl 4,6-O-benzylidene-α-d-glucopyranoside monohydrate ##Glucopyranose##CrystalStructure##HydrogenBonds... ##IUCrhttps://journals.iucr.org/paper?S2414314625009472
Elgemeie et al.: (E)-2,4-Diamino-5-{7-[(4-chlorophenyl)diazenyl]-3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl}-6-oxo-1,6-dihydropyridine-3-carbonitrile dimethylformamide disolvate ##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2414314625009393
(E)-2,4-Diamino-5-{7-[(4-chlorophenyl)diazenyl]-3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl}-6-oxo-1,6-dihydropyridine-3-carbonitrile dimethylformamide disolvate
In the title compound, much of the molecule (excluding the pyridinic ring) is approximately planar. In the extended structure, various hydrogen bonds combine to form a layer structure parallel to (111).
journals.iucr.org
November 7, 2025 at 1:00 AM
Elgemeie et al.: (E)-2,4-Diamino-5-{7-[(4-chlorophenyl)diazenyl]-3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl}-6-oxo-1,6-dihydropyridine-3-carbonitrile dimethylformamide disolvate ##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2414314625009393
Yamamura et al.: 4,4′-(Acridine-2,7-diyl)bis(2-methylbut-3-yn-2-ol) ##Acridine##Stacking##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2414314625009150
4,4′-(Acridine-2,7-diyl)bis(2-methylbut-3-yn-2-ol)
The title acridine derivative, which has two 2-methylbut-3-yn-2-ol moieties at the 2,7-positions, was synthesized by Sonogashira coupling reaction. In crystal, a columnar structure is formed by the π–π stacking of acridine units. The 2-methylbut-3-yn-2-ol moieties form intermolecular hydrogen bonds.
journals.iucr.org
November 1, 2025 at 1:00 AM
Yamamura et al.: 4,4′-(Acridine-2,7-diyl)bis(2-methylbut-3-yn-2-ol) ##Acridine##Stacking##HydrogenBond... ##IUCrhttps://journals.iucr.org/paper?S2414314625009150
Bibik et al.: N′-[(E)-5-Oxopyrrolidin-2-ylidene]pyridine-2-carbohydrazide ##CrystalStructure##XRayCrystallography##Pyridine2Carbohydrazide... ##IUCrhttps://journals.iucr.org/paper?S241431462500896X
N′-[(E)-5-Oxopyrrolidin-2-ylidene]pyridine-2-carbohydrazide
In the title compound, the dihedral angle between the planes of the pyridine and oxopyrrolidine rings is 6.9 (2)°. In the crystal, inversion dimers linked by pairwise N—H⋯O hydrogen bonds generate R22(14) loops.
journals.iucr.org
October 29, 2025 at 1:01 AM
Bibik et al.: N′-[(E)-5-Oxopyrrolidin-2-ylidene]pyridine-2-carbohydrazide ##CrystalStructure##XRayCrystallography##Pyridine2Carbohydrazide... ##IUCrhttps://journals.iucr.org/paper?S241431462500896X
Oubaha et al.: N′-(2,6-Dimethylphenyl)-N-phenylmethanimidamide ##CrystalStructure##Acetamidine##HydrogenBonding... ##IUCrhttps://journals.iucr.org/paper?S2414314625008673
N′-(2,6-Dimethylphenyl)-N-phenylmethanimidamide
The extended structure of the title compound features strong N—H⋯N hydrogen bonds forming infinite C(4) chains propagating along the c-axis direction.
journals.iucr.org
October 29, 2025 at 1:01 AM
Oubaha et al.: N′-(2,6-Dimethylphenyl)-N-phenylmethanimidamide ##CrystalStructure##Acetamidine##HydrogenBonding... ##IUCrhttps://journals.iucr.org/paper?S2414314625008673
N'Gouan et al.: 2-Oxo-2H-chromen-7-yl pentanoate ##CrystalStructure##HydrogenBond##Coumarins... ##IUCrhttps://journals.iucr.org/paper?S241431462500937X
2-Oxo-2H-chromen-7-yl pentanoate
In the title compound, C14H14O4, the dihedral angle between the coumarin nucleus and the pentanoate moiety is 84.6 (9)°. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into centrosymmetric dimers with an R22(8) graph-set motif, and π–π interactions are also observed.
journals.iucr.org
October 29, 2025 at 1:01 AM
N'Gouan et al.: 2-Oxo-2H-chromen-7-yl pentanoate ##CrystalStructure##HydrogenBond##Coumarins... ##IUCrhttps://journals.iucr.org/paper?S241431462500937X
Krasniqi et al.: 4,5,6,7-Tetrahydrobenzo[d]thiazol-2-amine ##CrystalStructure... ##IUCrhttps://journals.iucr.org/paper?S2414314625009137
4,5,6,7-Tetrahydrobenzo[d]thiazol-2-amine
In the title compound, the six-membered ring is disordered over two half-chair orientations. In the crystal, infinite [001] chains linked by N—H⋯N hydrogen bonds occur.
journals.iucr.org
October 25, 2025 at 12:01 AM
Krasniqi et al.: 4,5,6,7-Tetrahydrobenzo[d]thiazol-2-amine ##CrystalStructure... ##IUCrhttps://journals.iucr.org/paper?S2414314625009137
Zamisa et al.: Cyanidotris(1,3,5-triaza-7-phosphaadamantane)silver(I) tetrahydrate ##CrystalStructure##Triaza7PhosphaadamantanePTA##SilverPTAComplex... ##IUCrhttps://journals.iucr.org/paper?S2414314625009253
Cyanidotris(1,3,5-triaza-7-phosphaadamantane)silver(I) tetrahydrate
The compound is a neutral discrete complex where the silver(I) center is coordinated by three phosphorus atoms from three distinct PTA ligands and one carbon atom from the nitrile ion, resulting in a distorted tetrahedral geometry around the Ag centre.
journals.iucr.org
October 25, 2025 at 12:01 AM
Zamisa et al.: Cyanidotris(1,3,5-triaza-7-phosphaadamantane)silver(I) tetrahydrate ##CrystalStructure##Triaza7PhosphaadamantanePTA##SilverPTAComplex... ##IUCrhttps://journals.iucr.org/paper?S2414314625009253
Bozorova et al.: Synthesis and crystal structure of bis(levofloxacindiium) diaquatetra-μ-chlorido-pentachloridotricopper(II) chloride ##CopperIIComplex##Levofloxacindiium##CrystalStructure... ##IUCrhttps://journals.iucr.org/paper?S2414314625009010
Synthesis and crystal structure of bis(levofloxacindiium) diaquatetra-μ-chlorido-pentachloridotricopper(II) chloride
A trinuclear copper(II)–levofloxacin complex, (C18H22FN3O4)2[Cu3Cl9(H2O)2]Cl, was synthesized and its crystal structure determined. It features five-coordinated CuII centres with Jahn–Teller distortion and a three-dimensional hydrogen-bonded supramolecular network.
journals.iucr.org
October 25, 2025 at 12:01 AM
Bozorova et al.: Synthesis and crystal structure of bis(levofloxacindiium) diaquatetra-μ-chlorido-pentachloridotricopper(II) chloride ##CopperIIComplex##Levofloxacindiium##CrystalStructure... ##IUCrhttps://journals.iucr.org/paper?S2414314625009010
Bai et al.: 2-Chloro-4-hydroxyanilinium chloride ##CrystalStructure##Amino3Chloroaniline##LenvatinibAndTivozanib... ##IUCrhttps://journals.iucr.org/paper?S2414314625008934
2-Chloro-4-hydroxyanilinium chloride
The title compound crystallizes in orthorhombic space group Pnma with both cations and anions lying on a mirror plane in the crystal. Parallel molecules form stacks with interplanar spacing 3.1473 (2) Å, but slipped by 1.97 Å.
journals.iucr.org
October 18, 2025 at 12:00 AM
Bai et al.: 2-Chloro-4-hydroxyanilinium chloride ##CrystalStructure##Amino3Chloroaniline##LenvatinibAndTivozanib... ##IUCrhttps://journals.iucr.org/paper?S2414314625008934
Solo et al.: 2-Phenyl-4,5-di-p-tolyl-1H-imidazol-3-ium picrate ##CrystalStructure##ImidazoliumPicrate##HydrogenBonding... ##IUCrhttps://journals.iucr.org/paper?S2414314625008776
2-Phenyl-4,5-di-p-tolyl-1H-imidazol-3-ium picrate
The title molecular salt, C23H21N2+·C6H2N3O7−, featuring discrete ion pairs, crystallizes from ethanol through slow solvent evaporation. In the crystal, the imidazolium cation and the picrate anion are linked by N—H⋯O hydrogen bonds as a result of proton transfer from picric acid to the pyrimidine-type nitrogen atom of the imidazole ring.
journals.iucr.org
October 15, 2025 at 12:00 AM
Solo et al.: 2-Phenyl-4,5-di-p-tolyl-1H-imidazol-3-ium picrate ##CrystalStructure##ImidazoliumPicrate##HydrogenBonding... ##IUCrhttps://journals.iucr.org/paper?S2414314625008776
Simon et al.: (1R*,2R*,5R*,6S*)-6-Bromo-9-oxabicyclo[3.3.1]nonan-2-ol ##CrystalStructure##Heterocycle##Bromine... ##IUCrhttps://journals.iucr.org/paper?S2414314625008545
(1R*,2R*,5R*,6S*)-6-Bromo-9-oxabicyclo[3.3.1]nonan-2-ol
Both six-membered rings in the title bicyclo[3.3.1] system, adopt a chair conformation. Hydrogen bonds from the hydroxy group to the ether bridge connect the molecules into zigzag chains: single-enantiomer chains propagating along the b-axis direction form the crystal.
journals.iucr.org
October 10, 2025 at 12:02 AM
Simon et al.: (1R*,2R*,5R*,6S*)-6-Bromo-9-oxabicyclo[3.3.1]nonan-2-ol ##CrystalStructure##Heterocycle##Bromine... ##IUCrhttps://journals.iucr.org/paper?S2414314625008545
Baskaran et al.: Monoclinic polymorph of 2-azaniumylmethyl-1H-benzimidazol-3-ium dichloride monohydrate ##CrystalStructure##HydrogenBonding##Polymorph... ##IUCrhttps://journals.iucr.org/paper?S2414314625008685
Monoclinic polymorph of 2-azaniumylmethyl-1H-benzimidazol-3-ium dichloride monohydrate
The title hydrated salt, a new monoclinic polymorph, crystallizes in space group P21/c. The components pack in sheets in the ab plane and these sheets are hydrogen bonded to their neighbours, generating a three-dimensional network.
journals.iucr.org
October 8, 2025 at 12:00 AM
Baskaran et al.: Monoclinic polymorph of 2-azaniumylmethyl-1H-benzimidazol-3-ium dichloride monohydrate ##CrystalStructure##HydrogenBonding##Polymorph... ##IUCrhttps://journals.iucr.org/paper?S2414314625008685
McKay et al.: 2-Fluorobenzyl (Z)-2-(5-chloro-2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate dimethyl sulfoxide monosolvate ##CrystalStructure##HydrogenBonding##HalogenBonding... ##IUCrhttps://journals.iucr.org/paper?S2414314625008491
2-Fluorobenzyl (Z)-2-(5-chloro-2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate dimethyl sulfoxide monosolvate
The packing of the title solvate features hetero-halogen⋯halogen (Cl⋯F), and chalcogen (S⋯O) bonding, as well as non-standard offset π–π stacking.
journals.iucr.org
October 4, 2025 at 12:00 AM
McKay et al.: 2-Fluorobenzyl (Z)-2-(5-chloro-2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate dimethyl sulfoxide monosolvate ##CrystalStructure##HydrogenBonding##HalogenBonding... ##IUCrhttps://journals.iucr.org/paper?S2414314625008491
Pham and Bader: 4-Chlorocurcumin. Addendum ##CrystalStructure##CurcuminDerivative##HydrogenBonds... ##IUCrhttps://journals.iucr.org/paper?S2414314625006352
4-Chlorocurcumin. Addendum
Addendum to Pham & Bader [IUCrData (2025), 10, x241243].
journals.iucr.org
August 29, 2025 at 12:01 AM
Pham and Bader: 4-Chlorocurcumin. Addendum ##CrystalStructure##CurcuminDerivative##HydrogenBonds... ##IUCrhttps://journals.iucr.org/paper?S2414314625006352
Samson et al.: 5-Methyl-2-nitroaniline ##CrystalStructure##HydrogenBonding##DFTGeometryOptimization... ##IUCrhttps://journals.iucr.org/paper?S2414314625007473
5-Methyl-2-nitroaniline
The short C—NH2 bond length of 1.3469 (12) Å in the title molecule is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along a to complete the structure.
journals.iucr.org
August 28, 2025 at 12:01 AM
Samson et al.: 5-Methyl-2-nitroaniline ##CrystalStructure##HydrogenBonding##DFTGeometryOptimization... ##IUCrhttps://journals.iucr.org/paper?S2414314625007473
Hans Reuter: Di-μ-hydroxido-bis[iodidodiphenyltin(IV)]–1,3-dimethylimidazolidin-2-one (1/2) ##CrystalStructure##DiorganotinIVHydroxideHalides##DMPU... ##IUCrhttps://journals.iucr.org/paper?S2414314625007114
Di-μ-hydroxido-bis[iodidodiphenyltin(IV)]–1,3-dimethylimidazolidin-2-one (1/2)
In the solid, state diphenyltin(IV)-hydroxide-iodide-N,N′-dimethylpropylene-urea, Ph2Sn(OH) ·DMPU, consists of centrosymmetric dimers exhibiting the characteristic structural features of diorganotin(IV)-hydroxide-halides.
journals.iucr.org
August 22, 2025 at 12:01 AM
Hans Reuter: Di-μ-hydroxido-bis[iodidodiphenyltin(IV)]–1,3-dimethylimidazolidin-2-one (1/2) ##CrystalStructure##DiorganotinIVHydroxideHalides##DMPU... ##IUCrhttps://journals.iucr.org/paper?S2414314625007114
Li et al.: Mg44.29Ru7 ##CrystalStructure##HighPressureSynthesis##Intermetallics... ##IUCrhttps://journals.iucr.org/paper?S2414314625007291
Mg44.29Ru7
Cubic Mg44.29Ru7 is related to the previously reported Mg43.83Ru7.17 to which it shows differences relative to some occupancies of the Ru and Mg sites,
journals.iucr.org
August 20, 2025 at 12:01 AM
Bationo et al.: 2-Oxo-2H-chromen-4-yl 4-ethylbenzoate ##CrystalStructure##HydrogenBonding##Stacking... ##IUCrhttps://journals.iucr.org/paper?S2414314625007345
2-Oxo-2H-chromen-4-yl 4-ethylbenzoate
In the title compound, the dihedral angle between the coumarin ring system and the phenyl ring is 63.46 (5)°. In the crystal, the molecules are linked by weak C—H⋯O hydrogen bonds and aromatic π–π stacking interactions
journals.iucr.org
August 20, 2025 at 12:01 AM
Bationo et al.: 2-Oxo-2H-chromen-4-yl 4-ethylbenzoate ##CrystalStructure##HydrogenBonding##Stacking... ##IUCrhttps://journals.iucr.org/paper?S2414314625007345
Guseinov et al.: N-(4-Amino-1,2,5-oxadiazol-3-yl)formamide ##CrystalStructure##NonCovalentInteractions##HydrogenBonds... ##IUCrhttps://journals.iucr.org/paper?S2414314625007205
N-(4-Amino-1,2,5-oxadiazol-3-yl)formamide
Two crystallographically independent planar molecules are present in the title compound that differ slightly in some of the bond angles.
journals.iucr.org
August 16, 2025 at 12:01 AM
Guseinov et al.: N-(4-Amino-1,2,5-oxadiazol-3-yl)formamide ##CrystalStructure##NonCovalentInteractions##HydrogenBonds... ##IUCrhttps://journals.iucr.org/paper?S2414314625007205
Ghallab et al.: Bis(l-leucinium) hexachloridostannate(IV) dihydrate ##CrystalStructure##XRayDiffraction##LLeucine... ##IUCrhttps://journals.iucr.org/paper?S2414314625006765
Bis(l-leucinium) hexachloridostannate(IV) dihydrate
The l-leucinium cations in the title compound adopt extended conformations that maximize the separation between the methyl groups [–CH(CH3)2] and the polar NH3+ and COOH groups.
journals.iucr.org
August 16, 2025 at 12:01 AM
Ghallab et al.: Bis(l-leucinium) hexachloridostannate(IV) dihydrate ##CrystalStructure##XRayDiffraction##LLeucine... ##IUCrhttps://journals.iucr.org/paper?S2414314625006765
>Dassonneville et al.: tert-Butyl 5-{2-[2-(N-ethynyl-4-methylbenzenesulfonamido)phenyl]ethynyl}furan-2-carboxylate ##CrystalStructure##Ynamide##Diyne... ##IUCrhttps://journals.iucr.org/paper?S2414314625006558
tert-Butyl 5-{2-[2-(N-ethynyl-4-methylbenzenesulfonamido)phenyl]ethynyl}furan-2-carboxylate
In the title molecule, two essentially planar and nearly parallel branches are connected to the aniline unit and the angle between the alkynes amounts to 26 (4)°. Weak intramolecular aromatic π–π stacking occurs.
journals.iucr.org
August 16, 2025 at 12:01 AM
>Dassonneville et al.: tert-Butyl 5-{2-[2-(N-ethynyl-4-methylbenzenesulfonamido)phenyl]ethynyl}furan-2-carboxylate ##CrystalStructure##Ynamide##Diyne... ##IUCrhttps://journals.iucr.org/paper?S2414314625006558
Zamisa et al.: 10-(4-Fluorophenyl)-4-[(4-fluorophenyl)amino]-5-phenyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinolin-6(7H)-one ##CrystalStructure##Pyrimidines... ##IUCrhttps://journals.iucr.org/paper?S2414314625007047
10-(4-Fluorophenyl)-4-[(4-fluorophenyl)amino]-5-phenyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinolin-6(7H)-one
The title compound forms a crystal structure with near-coplanar heteroaryl units and perpendicular aromatic rings, assembling into a corrugated two-dimensional network along the crystallographic ac plane that is consolidated into a three-dimensional supramolecular architecture via hydrogen bonding.
journals.iucr.org
August 13, 2025 at 12:00 AM
Zamisa et al.: 10-(4-Fluorophenyl)-4-[(4-fluorophenyl)amino]-5-phenyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinolin-6(7H)-one ##CrystalStructure##Pyrimidines... ##IUCrhttps://journals.iucr.org/paper?S2414314625007047
Eric Bosch: trans-Bis[2-(pyrimidin-2-yl)ethynyl]bis(triphenylphosphine)palladium ##CrystalStructure##SonogashiraCouplingReaction##BisAlkynylpalladiumComplex... ##IUCrhttps://journals.iucr.org/paper?S2414314625006364
trans-Bis[2-(pyrimidin-2-yl)ethynyl]bis(triphenylphosphine)palladium
The the title compound, isolated after a Sonogashira coupling reaction, crystallizes in the monoclinic space group C2/c.
journals.iucr.org
August 6, 2025 at 12:00 AM
Eric Bosch: trans-Bis[2-(pyrimidin-2-yl)ethynyl]bis(triphenylphosphine)palladium ##CrystalStructure##SonogashiraCouplingReaction##BisAlkynylpalladiumComplex... ##IUCrhttps://journals.iucr.org/paper?S2414314625006364