Information card for entry 4021516

Structure parameters

• Common name: Cis-aziridino-epoxy-cyclohexane
• Chemical name: (1aR,2aS,3aR,4aS)-1a,3a-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)(c1ccc(cc1)C)N1[C@H]2[C@@]1(C[C@H]1O[C@]1(C2)C)C.S(=O)(=O)(c1ccc(cc1)C)N1[C@@H]2[C@]1(C[C@@H]1O[C@@]1(C2)C)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: 7.7208 ± 0.0014 Å
• b: 18.301 ± 0.003 Å
• c: 10.857 ± 0.002 Å
• α: 90°
• β: 104.458 ± 0.003°
• γ: 90°
• Cell volume: 1485.6 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No