Information card for entry 4029889

Structure parameters

• Formula: C11 H10 Br N O S
• Calculated formula: C11 H10 Br N O S
• SMILES: Brc1cc2sc(nc2cc1)C(=O)C(C)C
• Title of publication: Peroxides as "Switches" of Dialkyl H-Phosphonate: Two Mild and Metal-Free Methods for Preparation of 2-Acylbenzothiazoles and Dialkyl Benzothiazol-2-ylphosphonates.
• Authors of publication: Chen, Xiao-Lan; Li, Xu; Qu, Ling-Bo; Tang, Yu-Chun; Mai, Wen-Peng; Wei, Dong-Hui; Bi, Wen-Zhu; Duan, Li-Kun; Sun, Kai; Chen, Jian-Yu; Ke, Dian-Dian; Zhao, Yu-Fen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8407 - 8416
• a: 6.1759 ± 0.0011 Å
• b: 11.8443 ± 0.001 Å
• c: 15.9609 ± 0.0016 Å
• α: 85.25 ± 0.008°
• β: 86.847 ± 0.011°
• γ: 88.964 ± 0.01°
• Cell volume: 1161.6 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No