Information card for entry 4111930

Structure parameters

• Common name: Carvone-epoxyaziridine
• Chemical name: (1aS,4S,5aS)-1a-methyl-4-(2R)-2-methyl-1-[(4-methylphenyl) sulfonyl]aziran-2-ylperhydro-1-benzoxiren-2-one
• Formula: C17 H21 N O4 S
• Calculated formula: C17 H21 N O4 S
• SMILES: S(=O)(=O)(N1[C@@]([C@@H]2C[C@H]3O[C@]3(C(=O)C2)C)(C1)C)c1ccc(cc1)C
• Title of publication: Chemistry of Tetrathiomolybdate: Aziridine Ring Opening Reactions and Facile Synthesis of Interesting Sulfur Heterocycles
• Authors of publication: Devarajulu Sureshkumar; Srinivasa Murthy Koutha; Srinivasan Chandrasekaran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 12760 - 12761
• a: 8.4144 ± 0.0005 Å
• b: 13.3381 ± 0.0008 Å
• c: 15.0488 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1688.96 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No