Information card for entry 2019247

Structure parameters

• Chemical name: 3,4-Dihydroxy-1,6-bis(4-methylphenyl)hexa-2,4-diene-1,6-dione
• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• SMILES: OC(=C\C(=O)c1ccc(cc1)C)/C(=C/C(=O)c1ccc(cc1)C)O
• Title of publication: 3,4-Dihydroxy-1,6-bis(4-methoxyphenyl)hexa-2,4-diene-1,6-dione, its 4-methylphenyl analogue, and a potassium salt of 2-hydroxy-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
• Authors of publication: Nye, Luke; Turnbull, Mark M.; Wikaira, Jan L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1317 - 1321
• a: 14.771 ± 0.0006 Å
• b: 6.1622 ± 0.0002 Å
• c: 8.6184 ± 0.0003 Å
• α: 90°
• β: 91.896 ± 0.002°
• γ: 90°
• Cell volume: 784.03 ± 0.05 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No