Information card for entry 4022527

Structure parameters

• Formula: C21 H28 N2 O4
• Calculated formula: C21 H28 N2 O4
• SMILES: O=C1N(N([C@H]2[C@]31CC[C@H](C2)C3(C)C)C(=O)[C@@]1(O[C@H]1C)C)c1ccccc1.O
• Title of publication: Epoxidation of Chiral Camphor N-Enoylpyrazolidinones with Methyl(trifluoromethyl)dioxirane and Urea Hydrogen Peroxide/ Acid Anhydride: Reversal of Stereoselectivity
• Authors of publication: Chai Ling Fan; Wei-Der Lee; Nai-Wei Teng; Ying-Chieh Sun; Kwunmin Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9816 - 9818
• a: 10.6118 ± 0.0003 Å
• b: 10.6555 ± 0.0003 Å
• c: 17.8821 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2022 ± 0.11 ų
• Cell temperature: 298 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: 0.071
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections: 1.721
• Goodness-of-fit parameter for significantly intense reflections: 1.62
• Goodness-of-fit parameter for all reflections included in the refinement: 1.616
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No