Information card for entry 2230501

Structure parameters

• Chemical name: <i>N</i>-(4-Methylphenyl)-<i>N</i>'-phenylbutanediamide monohydrate
• Formula: C17 H20 N2 O3
• Calculated formula: C17 H20 N2 O3
• SMILES: c1(ccccc1)NC(=O)CCC(=O)Nc1ccc(cc1)C.O
• Title of publication: <i>N</i>-(4-Methylphenyl)-<i>N</i>'-phenylbutanediamide monohydrate
• Authors of publication: Saraswathi, B. S.; Foro, Sabine; Gowda, B. Thimme
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1495
• a: 15.242 ± 0.004 Å
• b: 4.905 ± 0.001 Å
• c: 21.54 ± 0.005 Å
• α: 90°
• β: 102.9 ± 0.02°
• γ: 90°
• Cell volume: 1569.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2276
• Residual factor for significantly intense reflections: 0.1173
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes