Information card for entry 7222041

Structure parameters

• Chemical name: (4-Bromothenyl)(4-Methyl-4H-Benzo(b)(1,4)Thiazin-2-yl)Methanone
• Formula: C16 H12 Br N O S
• Calculated formula: C16 H12 Br N O S
• SMILES: Brc1ccc(cc1)C(=O)C1=CN(c2c(S1)cccc2)C
• Title of publication: Base induced synthesis of 4H-1,4-benzothiazines and their computational studies
• Authors of publication: preet, Simer; Cannoo, Damanjit Singh
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.7172 ± 0.0019 Å
• b: 9.2242 ± 0.0017 Å
• c: 13.153 ± 0.002 Å
• α: 90°
• β: 93.15 ± 0.016°
• γ: 90°
• Cell volume: 1419.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1214
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No