Information card for entry 7158736

Structure parameters

• Formula: C16 H12 Br N O2 S2
• Calculated formula: C16 H12 Br N O2 S2
• SMILES: Brc1ccc(C(N2C(=S)Sc3c2cccc3)C(=O)OC)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: 7.8787 ± 0.0003 Å
• b: 8.2497 ± 0.0004 Å
• c: 13.2573 ± 0.0006 Å
• α: 91.083 ± 0.001°
• β: 93.032 ± 0.001°
• γ: 116.681 ± 0.001°
• Cell volume: 767.98 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.0315
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No