Information card for entry 2219617

Structure parameters

• Common name: Dichloro-ester
• Chemical name: methyl 2,5-dichlorobenzoate
• Formula: C8 H6 Cl2 O2
• Calculated formula: C8 H6 Cl2 O2
• SMILES: Clc1c(cc(Cl)cc1)C(=O)OC
• Title of publication: Methyl 2,5-dichlorobenzoate
• Authors of publication: Babar, Tariq Mahmood; Qadeer, Ghulam; Rama, Nasim Hasan; Ruzicka, Ales; Padelkova, Zdenka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1970
• a: 3.8452 ± 0.0003 Å
• b: 7.0158 ± 0.0004 Å
• c: 15.851 ± 0.001 Å
• α: 77.189 ± 0.006°
• β: 89.13 ± 0.007°
• γ: 83.741 ± 0.005°
• Cell volume: 414.47 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.072
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes