Information card for entry 7129056

Structure parameters

• Formula: C13 H11 Cl O2
• Calculated formula: C13 H11 Cl O2
• SMILES: Clc1ccc2C(=O)[C@@]3(C(=O)CCC3)Cc2c1
• Title of publication: Catalytic enantioselective synthesis of chiral spirocyclic 1,3-diketones <i>via</i> organo-cation catalysis.
• Authors of publication: Zhang, Xiao-Yan; Shao, Ya-Ping; Guo, Bao-Kuan; Zhang, Kun; Zhang, Fu-Min; Zhang, Xiao-Ming; Tu, Yong-Qiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 85
• Pages of publication: 11233 - 11235
• a: 6.9026 ± 0.00014 Å
• b: 6.93126 ± 0.00015 Å
• c: 23.3243 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1115.92 ± 0.04 ų
• Cell temperature: 293 ± 0.7 K
• Ambient diffraction temperature: 293 ± 0.7 K
• Number of distinct elements: 4
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No