Information card for entry 2238134

Structure parameters

• Chemical name: 2-Methoxy-4-(prop-2-en-1-yl)phenyl 2,4-dichlorobenzoate
• Formula: C17 H14 Cl2 O3
• Calculated formula: C17 H14 Cl2 O3
• SMILES: C=CCc1ccc(c(c1)OC)OC(=O)c1ccc(cc1Cl)Cl
• Title of publication: 2-Methoxy-4-(prop-2-en-1-yl)phenyl 2,4-dichlorobenzoate
• Authors of publication: Pichika, Mallikarjuna Rao; Kang, Yew Beng; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1089
• a: 7.8805 ± 0.0008 Å
• b: 8.4673 ± 0.0012 Å
• c: 12.3973 ± 0.0014 Å
• α: 104.166 ± 0.011°
• β: 94.502 ± 0.009°
• γ: 104.145 ± 0.01°
• Cell volume: 769.29 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1209
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2233
• Weighted residual factors for all reflections included in the refinement: 0.2693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes