Information card for entry 7151688

Structure parameters

• Formula: C24 H25 F3 N2 O2 S
• Calculated formula: C24 H25 F3 N2 O2 S
• SMILES: C([C@@](CN[C@H](C)c1ccccc1)(c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)(F)(F)F
• Title of publication: Enantiomerically pure 2-aryl(alkyl)-2-trifluoromethylaziridines: synthesis and ring opening with selected O- and N-nucleophiles.
• Authors of publication: Grellepois, Fabienne; Nonnenmacher, Jean; Lachaud, Fabien; Portella, Charles
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1160 - 1168
• a: 9.6263 ± 0.0013 Å
• b: 14.1765 ± 0.0014 Å
• c: 16.473 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2248 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No