Information card for entry 4511395

Structure parameters

• Formula: C11 H11 N O2
• Calculated formula: C11 H11 N O2
• SMILES: O=C1NC(=O)C[C@]1(c1ccccc1)C
• 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: 6.7076 ± 0.0005 Å
• b: 7.0112 ± 0.0005 Å
• c: 10.021 ± 0.0007 Å
• α: 90°
• β: 102.635 ± 0.002°
• γ: 90°
• Cell volume: 459.86 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No