Information card for entry 2238267

Structure parameters

• Common name: Pallidol hexaacetate ethyl acetate monosolvate
• Chemical name: (±)-(4b<i>R</i>,5<i>R</i>,9b<i>R</i>,10<i>R</i>)-5,10-Bis[4-(acetyloxy)phenyl]-4b,5,9b,10-tetrahydroindeno[2,1-<i>a</i>]indene-1,3,6,8-tetrayl tetraacetate ethyl acetate monosolvate
• Formula: C44 H42 O14
• Calculated formula: C40 H34 O12
• SMILES: CC(=O)Oc1cc(OC(=O)C)c2c(c1)[C@@H]1[C@H]([C@@H]2c2ccc(cc2)OC(=O)C)c2c([C@H]1c1ccc(cc1)OC(=O)C)c(OC(=O)C)cc(c2)OC(=O)C.CC(=O)Oc1cc(OC(=O)C)c2c(c1)[C@H]1[C@@H]([C@H]2c2ccc(cc2)OC(=O)C)c2c([C@@H]1c1ccc(cc1)OC(=O)C)c(OC(=O)C)cc(c2)OC(=O)C
• Title of publication: Pallidol hexaacetate ethyl acetate monosolvate
• Authors of publication: Mao, Qinyong; Taylor, Dennis K.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1155 - o1156
• a: 13.1495 ± 0.0001 Å
• b: 12.7439 ± 0.0001 Å
• c: 24.0386 ± 0.0002 Å
• α: 90°
• β: 97.186 ± 0.001°
• γ: 90°
• Cell volume: 3996.65 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes