Information card for entry 4021518

Structure parameters

• Common name: trans-aziridino-epoxy-cyclohexane
• Chemical name: (1aR,2aR,3aS,4aS)-2a-methyl-3-[(4-methylphenyl) sulfonyl]perhydrooxireno[2',3':4,5]benzo[b]azirene
• Formula: C14 H17 N O3 S
• Calculated formula: C14 H17 N O3 S
• SMILES: C[C@]12N(S(=O)(=O)c3ccc(cc3)C)[C@H]1C[C@@H]1O[C@@H]1C2.C[C@@]12N(S(=O)(=O)c3ccc(cc3)C)[C@@H]1C[C@H]1O[C@H]1C2
• 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: 6.484 ± 0.004 Å
• b: 11.763 ± 0.007 Å
• c: 18.062 ± 0.011 Å
• α: 90°
• β: 98.903 ± 0.01°
• γ: 90°
• Cell volume: 1360.9 ± 1.4 ų
• Cell temperature: 2969 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No