Information card for entry 2225148

Structure parameters

• Chemical name: Methyl (<i>Z</i>)-2-chloro-3-(2-methoxycarbonylphenyl)prop-2-enoate
• Formula: C12 H11 Cl O4
• Calculated formula: C12 H11 Cl O4
• SMILES: Cl/C(=C\c1c(cccc1)C(=O)OC)C(=O)OC
• Title of publication: Methyl (<i>Z</i>)-2-chloro-3-(2-methoxycarbonylphenyl)prop-2-enoate
• Authors of publication: Fadgen, Casey J.; Groy, Thomas L.; Rose, Seth D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o376
• a: 10.722 ± 0.005 Å
• b: 15.331 ± 0.007 Å
• c: 7.676 ± 0.004 Å
• α: 90°
• β: 110.395 ± 0.01°
• γ: 90°
• Cell volume: 1182.7 ± 1 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes