Information card for entry 2235264

Structure parameters

• Chemical name: 3-(2-Chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethyl- <i>N</i>-[3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
• Formula: C16 H14 Cl F6 N O
• Calculated formula: C16 H14 Cl F6 N O
• SMILES: O=C([C@@H]1[C@@H](C1(C)C)/C=C(\C(F)(F)F)Cl)Nc1cccc(c1)C(F)(F)F.O=C([C@H]1[C@H](C1(C)C)/C=C(\C(F)(F)F)Cl)Nc1cccc(c1)C(F)(F)F
• Title of publication: 3-(2-Chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethyl-<i>N</i>-[3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
• Authors of publication: Rao, Guo-Wu; Li, Xiao-Min; Sun, Na-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1743
• a: 11.006 ± 0.003 Å
• b: 16.699 ± 0.004 Å
• c: 9.659 ± 0.002 Å
• α: 90°
• β: 93.009 ± 0.003°
• γ: 90°
• Cell volume: 1772.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0844
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes