Information card for entry 4025772

Structure parameters

• Formula: C35 H23 N O
• Calculated formula: C35 H23 N O
• SMILES: O=c1n2c(c(c3c1cccc3)c1ccccc1)c1c(c(c2c2ccccc2)c2ccccc2)cccc1
• Title of publication: Rh-Catalyzed Oxidative Coupling between Primary and Secondary Benzamides and Alkynes: Synthesis of Polycyclic Amides
• Authors of publication: Guoyong Song; Dan Chen; Cheng-Ling Pan; Robert H. Crabtree; Xingwei Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7487 - 7490
• a: 17.42 ± 0.003 Å
• b: 11.314 ± 0.002 Å
• c: 12.965 ± 0.002 Å
• α: 90°
• β: 107.127 ± 0.003°
• γ: 90°
• Cell volume: 2442 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No