Information card for entry 7051005

Structure parameters

• Common name: Ethyl 1-[(dineopentoxyphosphoryl)sulfanyl]-3- methyl-2-oxocyclohexanecarboxylate
• Formula: C20 H37 O6 P S
• Calculated formula: C20 H37 O6 P S
• SMILES: P(=O)(S[C@]1(C(=O)[C@@H](CCC1)C)C(=O)OCC)(OCC(C)(C)C)OCC(C)(C)C
• 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: 6.075 ± 0.002 Å
• b: 19.042 ± 0.005 Å
• c: 20.889 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2416.4 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No