Information card for entry 7113541

Structure parameters

• Formula: C11 H8 F3 N O2 S
• Calculated formula: C11 H8 F3 N O2 S
• SMILES: S(=O)(=O)([C@]1([C@@H](C1)C(F)(F)F)C#N)c1ccccc1.S(=O)(=O)([C@@]1([C@H](C1)C(F)(F)F)C#N)c1ccccc1
• Title of publication: A convenient stereoselective synthesis of trifluoromethyl-substituted polyfunctionalized cyclopropane: synthesis of (±)-trans-trifluoronorcoronamic acid
• Authors of publication: Jiang, Biao; Zhang, Fangjiang; Xiong, Wennan
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 4
• Pages of publication: 536 - 537
• a: 22.596 ± 0.008 Å
• b: 5.881 ± 0.003 Å
• c: 20.446 ± 0.007 Å
• α: 90°
• β: 118.55 ± 0.03°
• γ: 90°
• Cell volume: 2386.6 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103976
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No