Information card for entry 2012509

Structure parameters

• Chemical name: Methyl 3-(4-methoxyphenyl)propenoate
• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: c1(ccc(cc1)OC)/C=C/C(=O)OC
• Title of publication: Methyl 3-(4-methoxyphenyl)prop-2-enoate
• Authors of publication: Bujak, Maciej; Zaleski, Jacek; Prezhdo, Victor; Uspenskiy, Boris
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o76 - o77
• a: 6.203 ± 0.001 Å
• b: 7.259 ± 0.001 Å
• c: 22.657 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1020.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes