Information card for entry 4500747

Structure parameters

• Formula: C12 H16 N2 O3
• Calculated formula: C12 H16 N2 O3
• SMILES: O.O=C1NC(C(=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: 15.774 ± 0.01 Å
• b: 6.181 ± 0.004 Å
• c: 16.277 ± 0.008 Å
• α: 90°
• β: 126.02 ± 0.04°
• γ: 90°
• Cell volume: 1283.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0878
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No