Information card for entry 4021522

Structure parameters

• Common name: trans-aziridino-epoxide
• Formula: C12 H12 N O3 S
• Calculated formula: C12 H12 N O3 S
• SMILES: O1[C@H]2C[C@@H]3N(S(=O)(=O)c4ccc(cc4)C)[C@@H]3[C@@H]12.O1[C@@H]2C[C@H]3N(S(=O)(=O)c4ccc(cc4)C)[C@H]3[C@H]12
• Title of publication: Regio- and Stereoselective Synthesis of Aziridino Epoxides from Cyclic Dienes
• Authors of publication: Devarajulu Sureshkumar; Susama Maity; Srinivasan Chandrasekaran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1653 - 1657
• a: 6.136 ± 0.002 Å
• b: 9.04 ± 0.003 Å
• c: 11.057 ± 0.004 Å
• α: 100.788 ± 0.005°
• β: 97.355 ± 0.006°
• γ: 92.065 ± 0.006°
• Cell volume: 596.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No