Information card for entry 2235656

Structure parameters

• Chemical name: Methyl 2-{4-chloro-2-[5-chloro-2-(2-methoxy-2-oxoethoxy)benzyl]phenoxy}acetate
• Formula: C19 H18 Cl2 O6
• Calculated formula: C19 H18 Cl2 O6
• SMILES: COC(=O)COc1c(cc(Cl)cc1)Cc1c(OCC(=O)OC)ccc(Cl)c1
• Title of publication: Methyl 2-{4-chloro-2-[5-chloro-2-(2-methoxy-2-oxoethoxy)benzyl]phenoxy}acetate
• Authors of publication: Pojarová, Michaela; Dušek, Michal; Sedláková, Zdeňka; Makrlík, Emanuel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2066
• a: 7.4727 ± 0.0006 Å
• b: 10.4704 ± 0.0008 Å
• c: 12.2796 ± 0.0008 Å
• α: 90.384 ± 0.006°
• β: 100.716 ± 0.006°
• γ: 94.365 ± 0.006°
• Cell volume: 941.08 ± 0.12 ų
• Cell temperature: 119.9 K
• Ambient diffraction temperature: 119.9 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2211
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes