Information card for entry 4118720

Structure parameters

• Formula: C59 H47 Cl3 N2 O2
• Calculated formula: C59 H47 Cl3.04 N2 O2
• Title of publication: Rhodium-Catalyzed Cascade Oxidative Annulation Leading to Substituted Naphtho[1,8-bc]pyrans by Sequential Cleavage of C(sp2)-H/C(sp3)-H and C(sp2)-H/O-H Bonds
• Authors of publication: Xing Tan; Bingxian Liu; Xiangyu Li; Bin Li; Shansheng Xu; Haibin Song; Baiquan Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16163 - 16166
• a: 9.1944 ± 0.0019 Å
• b: 10.54 ± 0.002 Å
• c: 13.496 ± 0.003 Å
• α: 110.638 ± 0.01°
• β: 97.188 ± 0.019°
• γ: 101.563 ± 0.013°
• Cell volume: 1171.5 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No