Information card for entry 4021519

Structure parameters

• Common name: trans-aziridino-epoxy-cyclohexane
• Chemical name: (1aR,2aR,3aS,4aS)-1a,2a-dimethyl-3-[(4-methylphenyl) sulfonyl]perhydrooxireno[2',3':4,5]benzo[b]azirene
• Formula: C15 H19 N O3 S
• Calculated formula: C15 H19 N O3 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@]1(C[C@]1(O[C@H]1C2)C)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2[C@@]1(C[C@@]1(O[C@@H]1C2)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: 31.917 ± 0.007 Å
• b: 5.9247 ± 0.0013 Å
• c: 15.93 ± 0.004 Å
• α: 90°
• β: 91.371 ± 0.004°
• γ: 90°
• Cell volume: 3011.4 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.2415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No