Information card for entry 2220127

Structure parameters

• Chemical name: (1<i>S</i>,3<i>S</i>)-[(<i>S</i>)-Cyano(3-phenoxyphenyl)methyl] 3-[(<i>Z</i>)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-\ dimethylcyclopropane-1-carboxylate
• Formula: C23 H19 Cl F3 N O3
• Calculated formula: C23 H19 Cl F3 N O3
• SMILES: c1(ccccc1)Oc1cccc(c1)[C@H](C#N)OC(=O)[C@@H]1C([C@@H]1/C=C(C(F)(F)F)\Cl)(C)C.c1(ccccc1)Oc1cccc(c1)[C@@H](C#N)OC(=O)[C@H]1C([C@H]1/C=C(C(F)(F)F)\Cl)(C)C
• Title of publication: (1<i>S</i><i>R</i>,3<i>S</i><i>R</i>)-[(<i>SR</i>)-Cyano(3-phenoxyphenyl)methyl] 3-[(<i>Z</i>)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• Authors of publication: Cheng, Jing; Ju, Guangxiu; Dong, Jinfeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2253
• a: 34.7685 ± 0.0013 Å
• b: 7.0159 ± 0.0003 Å
• c: 18.6075 ± 0.0007 Å
• α: 90°
• β: 102.113 ± 0.001°
• γ: 90°
• Cell volume: 4437.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes