Information card for entry 4118716

Structure parameters

• Formula: C38 H25 N O
• Calculated formula: C38 H25 N O
• SMILES: O1C(=C(c2c(ccc3c(c(c(c1c23)C#N)c1ccccc1)c1ccccc1)C)c1ccccc1)c1ccccc1
• 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: 11.351 ± 0.004 Å
• b: 13.592 ± 0.003 Å
• c: 19.515 ± 0.006 Å
• α: 69.758 ± 0.01°
• β: 89.373 ± 0.017°
• γ: 75.645 ± 0.015°
• Cell volume: 2727.4 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.086
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No