Information card for entry 2237658

Structure parameters

• Chemical name: Methyl (2<i>Z</i>)-2-bromomethyl-3-(2,4-dichlorophenyl)prop-2-enoate
• Formula: C11 H9 Br Cl2 O2
• Calculated formula: C11 H9 Br Cl2 O2
• SMILES: c1cc(cc(c1/C=C(/C(=O)OC)CBr)Cl)Cl
• Title of publication: Methyl (2<i>Z</i>)-2-bromomethyl-3-(2,4-dichlorophenyl)prop-2-enoate
• Authors of publication: Swaminathan, K.; Sethusankar, K.; Devaraj, Anthonisamy; Bakthadoss, Manickam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o572
• a: 7.9174 ± 0.0003 Å
• b: 8.8032 ± 0.0003 Å
• c: 9.3585 ± 0.0003 Å
• α: 78.374 ± 0.002°
• β: 86.599 ± 0.002°
• γ: 73.528 ± 0.002°
• Cell volume: 612.67 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes