Information card for entry 1545572

Structure parameters

• Formula: C23 H16 N2 O
• Calculated formula: C23 H16 N2 O
• SMILES: O=C1N(c2c3ncccc3ccc2)c2c(c3c1ccc(c3)C)cccc2
• Title of publication: Copper-Catalyzed Selective ortho-C-H/N-H Annulation of Benzamides with Arynes: Synthesis of Phenanthridinone Alkaloids.
• Authors of publication: Zhang, Ting-Yu; Lin, Jun-Bing; Li, Quan-Zhe; Kang, Jun-Chen; Pan, Jin-Long; Hou, Si-Hua; Chen, Chao; Zhang, Shu-Yu
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1764 - 1767
• a: 9.8524 ± 0.0004 Å
• b: 11.3434 ± 0.0004 Å
• c: 14.8547 ± 0.0005 Å
• α: 90°
• β: 97.106 ± 0.002°
• γ: 90°
• Cell volume: 1647.41 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No