Information card for entry 2242908

Structure parameters

• Chemical name: 4-(2-Hydroxy-3-methoxybenzylamino)benzoic acid dimethylformamide monosolvate monohydrate
• Formula: C18 H24 N2 O6
• Calculated formula: C18 H24 N2 O6
• SMILES: O=C(O)c1ccc(NCc2cccc(OC)c2O)cc1.O=CN(C)C.O
• Title of publication: Crystal structure of 4-(2-hydroxy-3-methoxybenzylamino)benzoic acid dimethylformamide monosolvate monohydrate
• Authors of publication: Faizi, Md. Serajul Haque; Kamaal, Saima; Ali, Arif; Ahmad, Musheer; Golenya, Irina A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 646 - 649
• a: 11.5504 ± 0.0007 Å
• b: 13.8047 ± 0.0007 Å
• c: 22.3899 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3570.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0706
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes