Information card for entry 7051004

Structure parameters

• Common name: Ethyl 1-[(diethoxyphosphoryl)sulfanyl]-5- phenyl-2-oxocyclohexanecarboxylate
• Formula: C19 H27 O6 P S
• Calculated formula: C19 H27 O6 P S
• SMILES: P(=O)(S[C@]1(C(=O)CC[C@@H](C1)c1ccccc1)C(=O)OCC)(OCC)OCC.P(=O)(S[C@@]1(C(=O)CC[C@H](C1)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: 17.797 ± 0.012 Å
• b: 10.521 ± 0.004 Å
• c: 23.33 ± 0.012 Å
• α: 90°
• β: 106.53 ± 0.05°
• γ: 90°
• Cell volume: 4188 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections: 1.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No