Information card for entry 7157082

Structure parameters

• Formula: C21 H16 N2 O
• Calculated formula: C21 H16 N2 O
• 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: 11.2543 ± 0.0004 Å
• b: 11.6498 ± 0.0003 Å
• c: 23.6897 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3105.96 ± 0.16 ų
• Cell temperature: 295.01 ± 0.13 K
• Ambient diffraction temperature: 295.01 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No