Information card for entry 2108295

Structure parameters

• Common name: 2'-(4-Hydroxybenzylidene)isonicotinohydrazide monohydrate
• Chemical name: 2'-(4-Hydroxybenzylidene)isonicotinohydrazide monohydrate
• Formula: C13 H13 N3 O3
• Calculated formula: C13 H13 N3 O3
• SMILES: n1ccc(cc1)C(=O)N/N=C/c1ccc(O)cc1.O
• Title of publication: Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane
• Authors of publication: Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 7.0488 ± 0.0015 Å
• b: 12.15 ± 0.003 Å
• c: 28.649 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2453.6 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No