Information card for entry 4021514

Structure parameters

• Common name: Aziridino-cyclohexene
• Chemical name: (1aR,5aS)-1a,4-dimethyl-1-[(4-methylphenyl) sulfonyl]-1a,2,5,5a-tetrahydro-1H-1-benzazirene
• Formula: C15 H19 N O2 S
• Calculated formula: C15 H19 N O2 S
• SMILES: S(=O)(=O)(N1[C@H]2CC(=CC[C@@]12C)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2CC(=CC[C@]12C)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: 21.774 ± 0.005 Å
• b: 8.4311 ± 0.0018 Å
• c: 16.262 ± 0.003 Å
• α: 90°
• β: 98.761 ± 0.004°
• γ: 90°
• Cell volume: 2950.5 ± 1.1 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: 0.0838
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No