Information card for entry 4035132

Structure parameters

• Formula: C22 H19 N O2
• Calculated formula: C22 H19 N O2
• SMILES: O=C(c1cc2ccccc2cc1)CC1c2ccccc2C(=O)N(C)C1
• Title of publication: Construction of 3,4-Dihydroisoquinolinones and Indanones via DTBP-Promoted Oxidative Coupling of N-Allylbenzamides with Aromatic Aldehydes.
• Authors of publication: Xu, Zhong-Qi; Wang, Chao; Li, Lin; Duan, Lili; Li, Yue-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9718 - 9728
• a: 12.4405 ± 0.0003 Å
• b: 7.186 ± 0.0001 Å
• c: 18.7293 ± 0.0004 Å
• α: 90°
• β: 97.191 ± 0.002°
• γ: 90°
• Cell volume: 1661.18 ± 0.06 ų
• Cell temperature: 99.98 ± 0.11 K
• Ambient diffraction temperature: 99.98 ± 0.11 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: 0.0521
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No