Information card for entry 2242814

Structure parameters

• Chemical name: 4-[(2-Hydroxy-3-methoxybenzyl)amino]benzoic acid hemihydrate
• Formula: C15 H16 N O4.5
• Calculated formula: C15 H16 N O4.5
• SMILES: O.O(C)c1cccc(c1O)CNc1ccc(cc1)C(=O)O
• Title of publication: Crystal structure of 4-[(2-hydroxy-3-methoxybenzyl)amino]benzoic acid hemihydrate
• Authors of publication: Kamaal, Saima; Faizi, Md. Serajul Haque; Ali, Arif; Ahmad, Musheer; Gupta, Mayank; Dege, Necmi; Iskenderov, Turganbay
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 159 - 162
• a: 24.742 ± 0.003 Å
• b: 5.5002 ± 0.0006 Å
• c: 19.387 ± 0.002 Å
• α: 90°
• β: 98.292 ± 0.006°
• γ: 90°
• Cell volume: 2610.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes