Information card for entry 2238613

Structure parameters

• Chemical name: 9-[(<i>E</i>)-2-(4-Chlorophenyl)ethenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-xanthene-1,8-dione
• Formula: C25 H27 Cl O3
• Calculated formula: C25 H27 Cl O3
• SMILES: Clc1ccc(/C=C/C2C3=C(OC4=C2C(=O)CC(C4)(C)C)CC(CC3=O)(C)C)cc1
• Title of publication: 9-[(<i>E</i>)-2-(4-Chlorophenyl)ethenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-xanthene-1,8-dione
• Authors of publication: Yu, Byung-Yong; Lee, Jae Kyun; Cho, Yong Seo; Min, Sun-Joon; Woo, Jae Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1542
• a: 5.9686 ± 0.0004 Å
• b: 18.7567 ± 0.0013 Å
• c: 20.1089 ± 0.0013 Å
• α: 90°
• β: 100.932 ± 0.0018°
• γ: 90°
• Cell volume: 2210.4 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No