Information card for entry 2237932

Structure parameters

• Chemical name: Methyl (2<i>Z</i>)-2-bromomethyl-3-(3-chlorophenyl)prop-2-enoate
• Formula: C11 H10 Br Cl O2
• Calculated formula: C11 H10 Br Cl O2
• SMILES: BrCC(=C\c1cccc(c1)Cl)/C(=O)OC
• Title of publication: Methyl (2<i>Z</i>)-2-bromomethyl-3-(3-chlorophenyl)prop-2-enoate
• Authors of publication: Swaminathan, K.; Sethusankar, K.; Selvakumar, Raman; Bakthadoss, Manickam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o852
• a: 7.4523 ± 0.0003 Å
• b: 11.7003 ± 0.0004 Å
• c: 14.3121 ± 0.0005 Å
• α: 72.078 ± 0.002°
• β: 76.539 ± 0.002°
• γ: 76.773 ± 0.002°
• Cell volume: 1137.98 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0743
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes