Information card for entry 4036186

Structure parameters

• Common name: compound 4
• Formula: C19 H22 O3
• Calculated formula: C19 H22 O3
• SMILES: O1C(O[C@H](C[C@H]1C)C)(c1ccccc1)c1ccc(cc1)OC
• Title of publication: Effect of remote aryl substituents on the conformational equilibria of 2,2-diaryl-1,3-dioxanes: importance of electrostatic interactions.
• Authors of publication: Bailey, William F.; Lambert, Kyle M.; Wiberg, Kenneth B.; Mercado, Brandon Q.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 4108 - 4115
• a: 8.2249 ± 0.0003 Å
• b: 15.9388 ± 0.0005 Å
• c: 19.3071 ± 0.0013 Å
• α: 90.772 ± 0.006°
• β: 100.563 ± 0.007°
• γ: 97.981 ± 0.007°
• Cell volume: 2462.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No