Information card for entry 1554995

Structure parameters

• Formula: C23 H18 Cl N O2
• Calculated formula: C23 H18 Cl N O2
• SMILES: Clc1ccc(N2O[C@@H]3[C@H]([C@@H]2c2ccccc2)[C@@H]2O[C@H]3c3c2cccc3)cc1.Clc1ccc(N2O[C@H]3[C@@H]([C@H]2c2ccccc2)[C@H]2O[C@@H]3c3c2cccc3)cc1
• Title of publication: 1,3-Dipolar cycloaddition of nitrones to oxa(aza)bicyclic alkenes
• Authors of publication: Yao, Yongqi; Yang, Wen; Lin, Qifu; Yang, Weitao; Li, Huanyong; Wang, Lin; Gu, Fenglong; Yang, Dingqiao
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3360
• a: 9.2832 ± 0.0007 Å
• b: 10.0044 ± 0.0007 Å
• c: 11.107 ± 0.0009 Å
• α: 87.027 ± 0.006°
• β: 65.546 ± 0.008°
• γ: 82.335 ± 0.006°
• Cell volume: 930.61 ± 0.14 ų
• Cell temperature: 173 ± 13 K
• Ambient diffraction temperature: 173 ± 13 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: 0.0775
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No