Information card for entry 2237814

Structure parameters

• Chemical name: (<i>E</i>)-9-(4-Fluorostyryl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione
• Formula: C25 H27 F O3
• Calculated formula: C25 H27 F O3
• SMILES: Fc1ccc(/C=C/C2C3=C(OC4=C2C(=O)CC(C4)(C)C)CC(CC3=O)(C)C)cc1
• Title of publication: (<i>E</i>)-9-(4-Fluorostyryl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione
• Authors of publication: Lee, Jae Kyun; Min, Sun-Joon; Cho, Yong Seo; Cha, Joo Hwan; Won, Sung Ok
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o985
• a: 5.9367 ± 0.0007 Å
• b: 18.8521 ± 0.0016 Å
• c: 19.3709 ± 0.0016 Å
• α: 90°
• β: 99.681 ± 0.003°
• γ: 90°
• Cell volume: 2137.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes