Information card for entry 2235294

Structure parameters

• Chemical name: 1-{[3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2- dimethylcyclopropan-1-yl]carbonyl}-3-(methylsulfonyl)imidazolidin-2-one
• Formula: C13 H16 Cl F3 N2 O4 S
• Calculated formula: C13 H16 Cl F3 N2 O4 S
• SMILES: FC(F)(F)/C(=C/[C@H]1C(C)([C@H]1C(=O)N1C(=O)N(S(=O)(=O)C)CC1)C)Cl.FC(F)(F)/C(=C/[C@@H]1C(C)([C@@H]1C(=O)N1C(=O)N(S(=O)(=O)C)CC1)C)Cl
• Title of publication: 1-{[3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropan-1-yl]carbonyl}-3-(methylsulfonyl)imidazolidin-2-one
• Authors of publication: Sun, Na-Bo; Rao, Guo-Wu; Chu, Jian-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1744
• a: 15.404 ± 0.004 Å
• b: 9.483 ± 0.002 Å
• c: 11.858 ± 0.003 Å
• α: 90°
• β: 103.464 ± 0.004°
• γ: 90°
• Cell volume: 1684.6 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0698
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes