Information card for entry 4021525

Structure parameters

• Common name: trans-aziridino-epoxide
• Formula: C16 H19 N O3 S
• Calculated formula: C16 H19 N O3 S
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]1C[C@]13O[C@@]1(C2)CCC3)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: 6.1762 ± 0.0014 Å
• b: 14.029 ± 0.003 Å
• c: 17.742 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1537.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No