Information card for entry 7247112

Structure parameters

• Formula: C17 H12 Br N3 O2 S2
• Calculated formula: C17 H12 Br N3 O2 S2
• Title of publication: Mild and efficient synthesis of benzothiazolopyrimidine derivatives via CuAAC/ring cleavage/cyclization reaction
• Authors of publication: Yang, Weiguang; Luo, Danyang; Li, Guanrong; Hu, Weigao; Zheng, Jia; Chen, Lanmei
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 33
• Pages of publication: 22966 - 22972
• a: 12.614 ± 0.004 Å
• b: 9.373 ± 0.003 Å
• c: 14.491 ± 0.004 Å
• α: 90°
• β: 93.835 ± 0.004°
• γ: 90°
• Cell volume: 1709.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0644
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No