Information card for entry 2211816

Structure parameters

• Chemical name: N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
• Formula: C12 H9 F3 N2 O2
• Calculated formula: C12 H9 F3 N2 O2
• SMILES: N#Cc1ccc(cc1C(F)(F)F)NC(=O)C1(C)CO1
• Title of publication: <i>N</i>-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide: a bicalutamide intermediate
• Authors of publication: Ray J. Butcher; Narasegowda, R. S.; Yathirajan, H. S.; Anilkumar, H. G.; Mohan, B. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o33 - o35
• a: 10.2636 ± 0.0005 Å
• b: 11.5179 ± 0.0006 Å
• c: 10.4182 ± 0.0005 Å
• α: 90°
• β: 102.944 ± 0.001°
• γ: 90°
• Cell volume: 1200.29 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes