Information card for entry 2226497

Structure parameters

• Chemical name: 2-[(2-Hydroxy-4-methoxybenzylidene)azaniumyl]benzoate monohydrate
• Formula: C15 H15 N O5
• Calculated formula: C15 H15 N O5
• SMILES: [NH+](=C\c1c(O)cc(OC)cc1)/c1c(cccc1)C(=O)[O-].O
• Title of publication: 2-[(2-Hydroxy-4-methoxybenzylidene)azaniumyl]benzoate monohydrate
• Authors of publication: Hang, Zhi-Xi; Dong, Bo; Wang, Xing-Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1776
• a: 8.724 ± 0.0005 Å
• b: 8.9252 ± 0.0004 Å
• c: 10.7967 ± 0.0005 Å
• α: 111.312 ± 0.002°
• β: 93.084 ± 0.003°
• γ: 117.5 ± 0.002°
• Cell volume: 669.24 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes