Information card for entry 4021513

Structure parameters

• Common name: Aziridino-cyclohexene
• Chemical name: (1aR,5aS)-1a-methyl-1-[(4-methylphenyl) sulfonyl]-1a,2,5,5a-tetrahydro-1H-1-benzazirene
• Formula: C14 H17 N O2 S
• Calculated formula: C14 H17 N O2 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@]1(CC=CC2)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2[C@@]1(CC=CC2)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: 11.6976 ± 0.0014 Å
• b: 8.1596 ± 0.001 Å
• c: 15.0502 ± 0.0018 Å
• α: 90°
• β: 107.932 ± 0.002°
• γ: 90°
• Cell volume: 1366.7 ± 0.3 ų
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No