Information card for entry 7119509

Structure parameters

• Formula: C25 H23 F3 N2 O3 S
• Calculated formula: C25 H23 F3 N2 O3 S
• SMILES: S(=O)(=O)(N1[C@H](c2ccc(OC)cc2)[C@](N=C1)(C(F)(F)F)c1ccc(cc1)C)c1ccc(C)cc1.S(=O)(=O)(N1[C@@H](c2ccc(OC)cc2)[C@@](N=C1)(C(F)(F)F)c1ccc(cc1)C)c1ccc(C)cc1
• Title of publication: Silver-catalyzed formal [3+2]-cycloaddition of α-trifluoromethylated methyl isocyanides: a facile stereoselective synthesis of CF3-substituted heterocycles.
• Authors of publication: Zhang, Xue; Wang, Xin; Gao, Yuelei; Xu, Xianxiu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 2427 - 2430
• a: 9.856 ± 0.004 Å
• b: 10.755 ± 0.005 Å
• c: 12.812 ± 0.006 Å
• α: 101.231 ± 0.017°
• β: 95.114 ± 0.015°
• γ: 109.65 ± 0.015°
• Cell volume: 1236.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No