Information card for entry 7157080

Structure parameters

• Formula: C50 H52 N4 O4
• Calculated formula: C50 H52 N4 O4
• 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: 12.8963 ± 0.0005 Å
• b: 13.1501 ± 0.0003 Å
• c: 17.101 ± 0.0005 Å
• α: 92.305 ± 0.002°
• β: 111.817 ± 0.003°
• γ: 103.594 ± 0.003°
• Cell volume: 2590.69 ± 0.16 ų
• Cell temperature: 289 ± 3 K
• Ambient diffraction temperature: 289 ± 3 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No