Information card for entry 7204992

Structure parameters

• Formula: C13 H13 N O2
• Calculated formula: C13 H13 N O2
• SMILES: C=C/C=C/N1C(=O)OC[C@@H]1c1ccccc1
• Title of publication: 4-Phenyloxazolidin-2-ones and isoindolin-1-ones: chiral auxiliaries for Diels‒Alder reactions of N-substituted 1,3-dienes
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 69
• a: 6.0693 ± 0.0006 Å
• b: 8.7995 ± 0.0009 Å
• c: 21.691 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1158.4 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No