Information card for entry 1504044

Structure parameters

• Common name: (3S,4S,5S)-3-(4-Nitro)benzoyloxy-4,5-epoxycyclohex-1-ene
• Formula: C13 H11 N O5
• Calculated formula: C13 H11 N O5
• SMILES: O(C(=O)c1ccc(N(=O)=O)cc1)[C@H]1C=CC[C@@H]2O[C@H]12
• Title of publication: Asymmetric desymmetrization of 4,5-epoxycyclohex-1-ene by enantioselective allylic oxidation.
• Authors of publication: Tan, Qitao; Hayashi, Masahiko
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3314 - 3317
• a: 6.3632 ± 0.0016 Å
• b: 11.501 ± 0.003 Å
• c: 16.661 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1219.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1012
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No