Information card for entry 7129593

Structure parameters

• Formula: C15 H11 Br N2 S
• Calculated formula: C15 H11 Br N2 S
• Title of publication: Facile preparation of dihydro-1,4-benzothiazine derivatives via oxidative ring-expansion of 2-aminobenzothiazoles with olefins
• Authors of publication: Sun, Qing; Bao, Xiaoguang
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.932 ± 0.0003 Å
• b: 9.4729 ± 0.0004 Å
• c: 17.8231 ± 0.0007 Å
• α: 90°
• β: 97.434 ± 0.004°
• γ: 90°
• Cell volume: 1327.95 ± 0.09 ų
• Cell temperature: 290.45 ± 0.1 K
• Ambient diffraction temperature: 290.45 ± 0.1 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: 0.061
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No