Information card for entry 2229609

Structure parameters

• Common name: 2'-carboxymethoxy-4,4'-bis(3-methylbut-2-enyloxy)chalcone sofalcone
• Chemical name: 2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-(3-{4-[(3-methylbut-2-en-1- yl)oxy]phenyl}prop-2-enoyl)phenoxy}acetic acid
• Formula: C27 H30 O6
• Calculated formula: C27 H30 O6
• SMILES: O(c1ccc(c(OCC(=O)O)c1)C(=O)/C=C/c1ccc(OCC=C(C)C)cc1)CC=C(C)C
• Title of publication: 2'-Carboxymethoxy-4,4'-bis(3-methylbut-2-enyloxy)chalcone
• Authors of publication: Liang, Yan-Shu; Mu, Shuai; Wang, Jing-Yang; Liu, Deng-Ke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o830
• a: 7.4496 ± 0.0015 Å
• b: 12.195 ± 0.002 Å
• c: 13.085 ± 0.003 Å
• α: 88.39 ± 0.03°
• β: 78.53 ± 0.03°
• γ: 86.99 ± 0.03°
• Cell volume: 1163.2 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes