Information card for entry 4118715

Structure parameters

• Formula: C37 H23 N O
• Calculated formula: C37 H23 N O
• SMILES: O1C(=C(c2cccc3c(c(c(C#N)c1c23)c1ccccc1)c1ccccc1)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: 18.82 ± 0.004 Å
• b: 15.328 ± 0.003 Å
• c: 9.379 ± 0.0019 Å
• α: 90°
• β: 105.31 ± 0.03°
• γ: 90°
• Cell volume: 2609.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No