Information card for entry 7157083

Structure parameters

• Formula: C23 H23 Br N2 O3 S
• Calculated formula: C23 H23 Br N2 O3 S
• Title of publication: Synthesis of benzoazepine derivatives via Rh(iii)-catalyzed inert C(sp²)-H functionalization and [4 + 3] annulation.
• Authors of publication: Xu, Yuanshuang; Zhang, Linghua; Liu, Mengyang; Zhang, Xiaopeng; Zhang, Xinying; Fan, Xuesen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 38
• Pages of publication: 8706 - 8710
• a: 8.7087 ± 0.0006 Å
• b: 24.853 ± 0.0016 Å
• c: 10.406 ± 0.0008 Å
• α: 90°
• β: 110.876 ± 0.008°
• γ: 90°
• Cell volume: 2104.4 ± 0.3 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No