Information card for entry 4032473

Structure parameters

• Formula: C23 H20 N2 O
• Calculated formula: C23 H20 N2 O
• SMILES: O=C1NC(=N\c2ccc(cc2)C)/C(c2ccccc12)(c1ccccc1)C
• Title of publication: Rh-Catalyzed Annulations of N-Methoxybenzamides and Ketenimines: Sterically and Electronically Controlled Synthesis of Isoquinolinones and Isoindolinones.
• Authors of publication: Zhou, Xiaorong; Zhang, Zhiyin; Zhao, Hongyang; Lu, Ping; Wang, Yanguang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3787 - 3797
• a: 7.6762 ± 0.0006 Å
• b: 10.2708 ± 0.0009 Å
• c: 12.3668 ± 0.001 Å
• α: 101.731 ± 0.007°
• β: 92.064 ± 0.006°
• γ: 107.741 ± 0.007°
• Cell volume: 904.21 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0659
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No