Information card for entry 7116887

Structure parameters

• Formula: C16 H12 Cl N O3
• Calculated formula: C16 H12 Cl N O3
• SMILES: Clc1ccc(CN2C(=O)OC(c3ccccc3)C2=O)cc1
• Title of publication: Synthesis of oxazolidine-2,4-diones by a tandem phosphorus-mediated carboxylative condensation-cyclization reaction using atmospheric carbon dioxide
• Authors of publication: Wen-Zhen Zhang; Tian Xia; Xu-Tong Yang; Xiao-Bing Lu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6175
• a: 10.3981 ± 0.0008 Å
• b: 10.4368 ± 0.0008 Å
• c: 15.4169 ± 0.0012 Å
• α: 78.123 ± 0.005°
• β: 81.589 ± 0.005°
• γ: 61.978 ± 0.005°
• Cell volume: 1442.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No