Information card for entry 4021526

Structure parameters

• Common name: trans-aziridino-epoxide
• Formula: C17 H21 N O3 S
• Calculated formula: C17 H21 N O3 S
• SMILES: S(=O)(=O)(N1[C@H]2C[C@]34O[C@@]3(C[C@@H]12)CCCC4)c1ccc(cc1)C
• 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: 11.247 ± 0.002 Å
• b: 15.655 ± 0.003 Å
• c: 9.4946 ± 0.0018 Å
• α: 90°
• β: 107.586 ± 0.003°
• γ: 90°
• Cell volume: 1593.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No