Information card for entry 7051006

Structure parameters

• Common name: sulphoxide
• Chemical name: Ethyl 2-[(diethoxyphosphoryl)oxy]-5-phenyl-1- (methylsylfinyl)cyclohexanecarboxylate
• Formula: C20 H31 O7 P S
• Calculated formula: C20 H31 O7 P S
• SMILES: P(=O)(O[C@@H]1[C@](S(=O)C)(C[C@H](CC1)c1ccccc1)C(=O)OCC)(OCC)OCC.P(=O)(O[C@H]1[C@@](S(=O)C)(C[C@@H](CC1)c1ccccc1)C(=O)OCC)(OCC)OCC
• Title of publication: An expedient, stereoselective synthesis of highly functionalized cyclic compounds
• Authors of publication: Ewa Krawczyk; Krzysztof Owsianik; Aleksandra Skowrońska; Michał Wieczorek; Wiesław Majzner
• Journal of publication: New J. Chem.
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 1753 - 1767
• a: 13.705 ± 0.003 Å
• b: 11.378 ± 0.002 Å
• c: 15.252 ± 0.003 Å
• α: 90°
• β: 103.02 ± 0.03°
• γ: 90°
• Cell volume: 2317.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No