Information card for entry 7158433

Structure parameters

• Formula: C23 H18 Cl N O3
• Calculated formula: C23 H18 Cl N O3
• SMILES: Clc1ccc2c(c1)C(=O)[C@H]1[C@@H]3[C@@H]4C(=O)N(c5ccc(cc5)C)C(=O)[C@@H]4[C@@H](C3)[C@@H]21.Clc1cc2c([C@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]45)[C@H]3C2=O)cc1
• Title of publication: Palladium-catalyzed and alcohol-enabled transformation to synthesize benzocyclic ketones.
• Authors of publication: Lu, Wen-Xiu; Xing, Jian; Sun, Yijia; Huang, Qinge; Deng, Zhenwei; Mao, Jian-Gang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 46
• Pages of publication: 10210 - 10214
• a: 13.277 ± 0.0009 Å
• b: 10.5088 ± 0.0007 Å
• c: 27.5974 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3850.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No