Information card for entry 7127204

Structure parameters

• Formula: C15 H8 Cl F N2 O4
• Calculated formula: C15 H8 Cl F N2 O4
• SMILES: Clc1cc(C2=N[C@@H]2C(=O)Oc2c(N(=O)=O)cccc2F)ccc1
• Title of publication: Benzotetramisole catalyzed kinetic resolution of 2H-azirines.
• Authors of publication: Peng, Qiupeng; Guo, Donghui; Zhang, Bei; Liu, Lala; Wang, Jian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 82
• Pages of publication: 12427 - 12430
• a: 4.3265 ± 0.0001 Å
• b: 13.4831 ± 0.0002 Å
• c: 12.3293 ± 0.0003 Å
• α: 90°
• β: 93.614 ± 0.002°
• γ: 90°
• Cell volume: 717.79 ± 0.03 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No