Information card for entry 7129778

Structure parameters

• Formula: C24 H18 Br N3 O4 S
• Calculated formula: C24 H18 Br N3 O4 S
• Title of publication: Nitrative bicyclization of 1,7-diynes for accessing skeletally diverse tricyclic pyrroles
• Authors of publication: Wang, Lu; Zhang, Yin; Miao, An-Qi; Zhang, Tian-Shu; Wang, Xiang; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.0233 ± 0.0009 Å
• b: 21.02 ± 0.002 Å
• c: 15.0121 ± 0.0015 Å
• α: 90°
• β: 103.257 ± 0.004°
• γ: 90°
• Cell volume: 2157.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2401
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 0.785
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No