Information card for entry 2237201

Structure parameters

• Chemical name: (<i>E</i>)-2-Hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-styrylbenzoic acid
• Formula: C21 H22 O4
• Calculated formula: C21 H22 O4
• SMILES: OC(=O)c1c(O)c(c(OC)cc1/C=C/c1ccccc1)CC=C(C)C
• Title of publication: (<i>E</i>)-2-Hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-styrylbenzoic acid
• Authors of publication: Ji, Xingyue; Jin, Jie; Zheng, Guanghui; Li, Zhuorong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o91
• a: 6.979 ± 0.0003 Å
• b: 9.9975 ± 0.0008 Å
• c: 13.8202 ± 0.0011 Å
• α: 77.899 ± 0.001°
• β: 78.956 ± 0.002°
• γ: 78.507 ± 0.002°
• Cell volume: 912.58 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1022
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes