Information card for entry 4036185

Structure parameters

• Common name: compound 3
• Formula: C19 H22 O3
• Calculated formula: C19 H22 O3
• SMILES: O1[C@](O[C@@H](C[C@@H]1C)C)(c1ccc(cc1)OC)c1ccccc1
• 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: 9.3674 ± 0.001 Å
• b: 18.924 ± 0.002 Å
• c: 9.5002 ± 0.001 Å
• α: 90°
• β: 92.427 ± 0.007°
• γ: 90°
• Cell volume: 1682.6 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1458
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No