Information card for entry 4511390

Structure parameters

• Formula: C10 H13 N O
• Calculated formula: C10 H13 N O
• SMILES: O=C(N)C(CC)c1ccccc1
• Title of publication: Absolute Configuration and Polymorphism of 2-Phenylbutyramide and α-Methyl-α-phenylsuccinimide
• Authors of publication: Khrustalev, Victor N.; Sandhu, Bhupinder; Bentum, Samuel; Fonari, Alexandr; Krivoshein, Arcadius V.; Timofeeva, Tatiana V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3360
• a: 24.1972 ± 0.0016 Å
• b: 5.1143 ± 0.0003 Å
• c: 17.6687 ± 0.0012 Å
• α: 90°
• β: 121.267 ± 0.001°
• γ: 90°
• Cell volume: 1869 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No