Information card for entry 4021521

Structure parameters

• Common name: cis-cyclic-aziridino-epoxy-octane
• Formula: C15 H19 N O3 S
• Calculated formula: C15 H19 N O3 S
• SMILES: C1C[C@@H]2N(S(=O)(=O)c3ccc(cc3)C)[C@@H]2CC[C@@H]2O[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: 7.0977 ± 0.0016 Å
• b: 9.111 ± 0.002 Å
• c: 12.314 ± 0.003 Å
• α: 101.147 ± 0.003°
• β: 94.924 ± 0.003°
• γ: 106.198 ± 0.003°
• Cell volume: 742 ± 0.3 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: 0.0561
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No