Information card for entry 4036184

Structure parameters

• Common name: compound 2
• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: O1C(O[C@H](C[C@H]1C)C)(c1ccc(cc1)N(=O)=O)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: 7.7461 ± 0.0002 Å
• b: 13.7554 ± 0.0003 Å
• c: 8.0544 ± 0.0006 Å
• α: 90°
• β: 106.57 ± 0.007°
• γ: 90°
• Cell volume: 822.56 ± 0.07 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No