Information card for entry 2216329

Structure parameters

• Chemical name: (E)-Methyl 3-[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2- dimethylcyclopropanecarboxamido]thiophene-2-carboxylate
• Formula: C15 H15 Cl F3 N O3 S
• Calculated formula: C15 H15 Cl F3 N O3 S
• SMILES: C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)Nc1ccsc1C(=O)OC)(/C(F)(F)F)Cl.C(=C\[C@H]1[C@H](C1(C)C)C(=O)Nc1ccsc1C(=O)OC)(/C(F)(F)F)Cl
• Title of publication: (<i>E</i>)-Methyl 3-[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxamido]thiophene-2-carboxylate
• Authors of publication: Yan, Fan-Yong; Liu, Dong-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4877 - o4877
• a: 7.9342 ± 0.0012 Å
• b: 8.494 ± 0.0014 Å
• c: 13.8971 ± 0.0016 Å
• α: 87.144 ± 0.008°
• β: 85.696 ± 0.008°
• γ: 77.821 ± 0.008°
• Cell volume: 912.4 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes