Information card for entry 2241181

Structure parameters

• Common name: (2<i>S</i>*,4<i>S</i>*,5<i>R</i>*)-2-(1,1-Diphenylethyl)-4-methyl-4,5-diphenyl-1,3-dioxolane
• Chemical name: 2-(1,1-Diphenylethyl)-4-methyl-4,5-diphenyl-1,3-dioxolane
• Formula: C30 H28 O2
• Calculated formula: C30 H28 O2
• SMILES: O1[C@H](O[C@@](c2ccccc2)([C@H]1c1ccccc1)C)C(C)(c1ccccc1)c1ccccc1.O1[C@@H](O[C@](c2ccccc2)([C@@H]1c1ccccc1)C)C(C)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of 2α-(1,1-diphenylethyl)-4-methyl-4α,5α-diphenyl-1,3-dioxolane: the result of a non-acid pinacol rearrangement
• Authors of publication: Kirchner, Richard M.; Corfield, Peter W. R.; Annabi, Michelle; Regan, John; Speina, Kevin; DiProperzio, Anthony; Ciaccio, James A.; Capitani, Joseph F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1278 - 1282
• a: 16.72 ± 0.003 Å
• b: 9.0056 ± 0.0009 Å
• c: 16.6747 ± 0.0012 Å
• α: 90°
• β: 112.04 ± 0.009°
• γ: 90°
• Cell volume: 2327.3 ± 0.5 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 3
• 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: 0.1215
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes