Information card for entry 2201479

Structure parameters

• Formula: C21 H17 N3 O3
• Calculated formula: C21 H17 N3 O3
• SMILES: O=C(N1[C@@H](C=Cc2ccccc12)C#N)N1C(=O)OC[C@@H]1Cc1ccccc1
• Title of publication: A chiral oxazolidin-2-one-derived Reissert compound
• Authors of publication: Evain, Michel; Pauvert, Mickaël; Collet, Sylvain; Guingant, Andre
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1121 - o1122
• a: 10.733 ± 0.0005 Å
• b: 12.6853 ± 0.0005 Å
• c: 14.0824 ± 0.0005 Å
• α: 90°
• β: 105.875 ± 0.003°
• γ: 90°
• Cell volume: 1844.21 ± 0.13 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0426
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.57
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes