Information card for entry 1503585

Structure parameters

• Formula: C15 H15 N O2
• Calculated formula: C15 H15 N O2
• SMILES: O(C)c1ccc2C(=O)N[C@@H]3[C@H]4C=C[C@@H]([C@@H]3c2c1)C4.O(C)c1ccc2C(=O)N[C@H]3[C@@H]4C=C[C@H]([C@H]3c2c1)C4
• Title of publication: Ruthenium-catalyzed oxidative C-h bond olefination of N-methoxybenzamides using an oxidizing directing group.
• Authors of publication: Li, Bin; Ma, Jianfeng; Wang, Nuancheng; Feng, Huiliang; Xu, Shansheng; Wang, Baiquan
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 736 - 739
• a: 10.299 ± 0.003 Å
• b: 8.974 ± 0.003 Å
• c: 12.702 ± 0.004 Å
• α: 90°
• β: 95.653 ± 0.005°
• γ: 90°
• Cell volume: 1168.3 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No