Information card for entry 2242948

Structure parameters

• Chemical name: 2-Phenylbutyramide
• Formula: C10 H13 N O
• Calculated formula: C10 H13 N O
• SMILES: O=C(N)C(c1ccccc1)CC
• Title of publication: Crystal structure and Hirshfeld surface analysis of new polymorph of racemic 2-phenylbutyramide
• Authors of publication: Rigin, Sergei; Armijo, Beatrice; Krivoshein, Arcadius V.; Fonari, Marina; Timofeeva, Tatiana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 826 - 829
• a: 8.575 ± 0.002 Å
• b: 10.746 ± 0.003 Å
• c: 9.798 ± 0.003 Å
• α: 90°
• β: 101.811 ± 0.003°
• γ: 90°
• Cell volume: 883.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes