Information card for entry 2204587

Structure parameters

• Chemical name: 2-[4-(benzyloxy)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dimethylthiophene
• Formula: C27 H26 O3 S
• Calculated formula: C27 H26 O3 S
• SMILES: COc1cc(ccc1OC)c1sc(c(c1C)C)c1ccc(cc1)OCc1ccccc1
• Title of publication: 2-[4-(Benzyloxy)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dimethylthiophene
• Authors of publication: Shi, Ji-Xian; Zheng, Xiu-Fang; Zhu, Ke; Lei, Ying-Jie; Shi, Ji-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1977 - o1978
• a: 20.779 ± 0.008 Å
• b: 15.097 ± 0.006 Å
• c: 7.317 ± 0.003 Å
• α: 90°
• β: 96.624 ± 0.007°
• γ: 90°
• Cell volume: 2280 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1105
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes