Information card for entry 2227085

Structure parameters

• Chemical name: Methyl 4-isonicotinamidobenzoate monohydrate
• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: COC(=O)c1ccc(cc1)NC(=O)c1ccncc1.O
• Title of publication: Methyl 4-isonicotinamidobenzoate monohydrate
• Authors of publication: Zhang, Yang; Zhao, Xiao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1898
• a: 6.8836 ± 0.0003 Å
• b: 8.881 ± 0.0004 Å
• c: 10.9658 ± 0.0005 Å
• α: 96.062 ± 0.001°
• β: 90.896 ± 0.001°
• γ: 95.854 ± 0.001°
• Cell volume: 662.91 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes