Information card for entry 4021523

Structure parameters

• Common name: trans-aziridino-epoxy-cyclohexane
• Chemical name: (1aS,2aS,3aR,4aR)-1a-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: S(=O)(=O)(N1[C@H]2C[C@@]3(O[C@@H]3C[C@@H]12)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: 8.579 ± 0.006 Å
• b: 6.023 ± 0.004 Å
• c: 13.59 ± 0.009 Å
• α: 90°
• β: 96.762 ± 0.011°
• γ: 90°
• Cell volume: 697.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No