Information card for entry 4500746

Structure parameters

• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 O2
• SMILES: [C@]1(C(=O)NC(=O)N1)(c1ccc(cc1)CC)C
• Title of publication: Crystal Structures, Dehydration Mechanism, and Chiral Discrimination in the Solid State of a Hydantoin Derivative
• Authors of publication: Amharar, Youness; Petit, Samuel; Sanselme, Morgane; Cartigny, Yohann; Petit, Marie-Noëlle; Coquerel, Gérard
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2453
• a: 24.5078 ± 0.0015 Å
• b: 6.2205 ± 0.0004 Å
• c: 7.2839 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1110.44 ± 0.12 ų
• Cell temperature: 569 ± 2 K
• Ambient diffraction temperature: 569 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No