Information card for entry 4511391

Structure parameters

• Formula: C10 H13 N O
• Calculated formula: C10 H13 N O
• SMILES: O=C(N)[C@H](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: 5.1916 ± 0.0001 Å
• b: 9.4525 ± 0.0002 Å
• c: 10.0367 ± 0.0002 Å
• α: 96.326 ± 0.001°
• β: 102.938 ± 0.001°
• γ: 104.998 ± 0.001°
• Cell volume: 456.226 ± 0.016 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No