Information card for entry 4021524

Structure parameters

• Common name: trnas-aziridino-epoxide
• Formula: C15 H19 N O3 S
• Calculated formula: C15 H19 N O3 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H]1C[C@]1(O[C@]1(C2)C)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2C[C@]3(O[C@]3(C[C@H]12)C)C)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: 15.656 ± 0.004 Å
• b: 19.673 ± 0.005 Å
• c: 19.736 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6079 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1403
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No