Information card for entry 1506487

Structure parameters

• Formula: C8 H7 N O2 S
• Calculated formula: C8 H7 N O2 S
• SMILES: S1(=O)(=NC(=O)c2ccccc12)C
• Title of publication: New synthesis of benzothiazines and benzoisothiazoles containing a sulfoximine functional group.
• Authors of publication: Harmata, Michael; Rayanil, Kanok-On; Gomes, Maria G.; Zheng, Pinguan; Calkins, Nathan L.; Kim, Soo-Yeun; Fan, Yimin; Bumbu, Valentina; Lee, Dong Reyoul; Wacharasindhu, Sumrit; Hong, Xuechuan
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 143 - 145
• a: 8.2041 ± 0.0007 Å
• b: 8.0433 ± 0.0007 Å
• c: 12.2666 ± 0.001 Å
• α: 90°
• β: 102.129 ± 0.001°
• γ: 90°
• Cell volume: 791.38 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No