Information card for entry 2220093

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)pent-2-ene-1,5-dioic acid
• Formula: C12 H12 O5
• Calculated formula: C12 H12 O5
• SMILES: OC(=O)/C=C(CC(=O)O)/c1ccc(OC)cc1
• Title of publication: 3-(4-Methoxyphenyl)pent-2-ene-1,5-dioic acid
• Authors of publication: Das, Ushati; Chheda, Shardul B.; Pednekar, Suhas R.; Karambelkar, Narendra P; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2386
• a: 5.011 ± 0.001 Å
• b: 10.94 ± 0.002 Å
• c: 20.438 ± 0.004 Å
• α: 90°
• β: 90.665 ± 0.003°
• γ: 90°
• Cell volume: 1120.3 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• 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: 0.0689
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes