Information card for entry 7158741

Structure parameters

• Formula: C16 H11 Br N2 O5 S
• Calculated formula: C16 H11 Br N2 O5 S
• SMILES: Brc1ccc(C(N2C(=O)Sc3cc(N(=O)=O)ccc23)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: 8.6509 ± 0.0006 Å
• b: 18.0112 ± 0.0013 Å
• c: 10.3592 ± 0.0007 Å
• α: 90°
• β: 96.201 ± 0.002°
• γ: 90°
• Cell volume: 1604.65 ± 0.19 ų
• Cell temperature: 227 ± 2 K
• Ambient diffraction temperature: 227 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: 0.0365
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No