Information card for entry 4035113

Structure parameters

• Formula: C19 H20 F N O2 S
• Calculated formula: C19 H20 F N O2 S
• SMILES: S(N1C(=O)Cc2c(cccc2)[C@@H]1c1cccc(F)c1)(=O)C(C)(C)C
• Title of publication: Approach to Chiral 1-Substituted Isoquinolone and 3-Substituted Isoindolin-1-one by Addition-Cyclization Process.
• Authors of publication: Zhou, Wen; Zhang, Yan-Xue; Nie, Xiao-Di; Si, Chang-Mei; Sun, Xun; Wei, Bang-Guo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9879 - 9889
• a: 8.4084 ± 0.0008 Å
• b: 13.5716 ± 0.0013 Å
• c: 15.4024 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1757.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No