Information card for entry 4118718

Structure parameters

• Formula: C41 H25 N O
• Calculated formula: C41 H25 N O
• SMILES: O1C(=C(c2c3ccccc3cc3c2c1c(C#N)c(c1ccccc1)c3c1ccccc1)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: 10.942 ± 0.002 Å
• b: 11.548 ± 0.002 Å
• c: 12.952 ± 0.004 Å
• α: 113.694 ± 0.013°
• β: 95.72 ± 0.03°
• γ: 104.366 ± 0.019°
• Cell volume: 1414.6 ± 0.6 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: 0.0697
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No