Information card for entry 7132250

Structure parameters

• Formula: C17 H12 Cl N O3
• Calculated formula: C17 H12 Cl N O3
• SMILES: ClC(=C1\OC(=O)N(C1=O)Cc1ccccc1)\c1ccccc1
• Title of publication: Construction of 5-Methyleneoxazolidine-2,4-diones Bearing Modifiable Halogen Groups through a Halopalladation Strategy
• Authors of publication: Zhan, Huilin; Chen, Bin; Zhu, Biao; Li, Xiang; Han, Zhengyu; Sun, Jianwei; Huang, Hai
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 9.33774 ± 0.00013 Å
• b: 12.11111 ± 0.00016 Å
• c: 12.88123 ± 0.00017 Å
• α: 90°
• β: 106.445 ± 0.0014°
• γ: 90°
• Cell volume: 1397.15 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0293
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No