Information card for entry 4111924

Structure parameters

• Common name: Amino thiirane
• Chemical name: N1-[(2R*,3R*)-3-methylthiiran-2-yl]methyl-4-methyl-1-benzenesulfonamide
• Formula: C11 H15 N O2 S2
• Calculated formula: C11 H15 N O2 S2
• SMILES: O=S(=O)(NC[C@@H]1S[C@H]1C)c1ccc(cc1)C.O=S(=O)(NC[C@H]1S[C@@H]1C)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: 5.17 ± 0.003 Å
• b: 29.506 ± 0.017 Å
• c: 8.522 ± 0.005 Å
• α: 90°
• β: 100.04 ± 0.01°
• γ: 90°
• Cell volume: 1280.1 ± 1.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No