Information card for entry 7158737

Structure parameters

• Formula: C16 H12 Br N O3 S
• Calculated formula: C16 H12 Br N O3 S
• SMILES: Brc1ccc([C@H](C(=O)OC)c2cc3SC(=O)Nc3cc2)cc1
• Title of publication: Catalyst-dependent chemoselective insertion of diazoalkanes into N-HΧ-HΟ-HΧ-O bonds of 2-hydroxybenzothiazoles
• Authors of publication: Jin, Lvnan; Zhou, Xuan; Zhao, Yunbo; Guo, Jing; Stephan, Douglas W.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 5.8174 ± 0.0002 Å
• b: 8.2527 ± 0.0003 Å
• c: 31.1764 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1496.76 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No