Information card for entry 4026922

Structure parameters

• Formula: C13 H12 F3 N O3 S
• Calculated formula: C13 H12 F3 N O3 S
• SMILES: S1C(=N[C@@]([C@H]1C(=O)OCC)(C(F)(F)F)O)c1ccccc1.S1C(=N[C@]([C@@H]1C(=O)OCC)(C(F)(F)F)O)c1ccccc1
• Title of publication: Diverse Trifluoromethyl Heterocycles from a Single Precursor
• Authors of publication: Mark A. Honey; Raffaele Pasceri; William Lewis; Christopher J. Moody
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1396 - 1405
• a: 12.1098 ± 0.0013 Å
• b: 5.6685 ± 0.0005 Å
• c: 20.055 ± 0.002 Å
• α: 90°
• β: 99.927 ± 0.011°
• γ: 90°
• Cell volume: 1356.1 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0376
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No