Information card for entry 2007381

Structure parameters

• Chemical name: methyl (3S)-2-acetyl-3-((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl- (phenylsulfonyl) pentanoate
• Formula: C20 H28 O8 S
• Calculated formula: C20 H28 O8 S
• SMILES: S(=O)(=O)(C([C@@H](C(C(=O)OC)C(=O)OC)[C@@H]1OC(OC1)(C)C)(C)C)c1ccccc1
• Title of publication: Three Intermediates in the Synthesis of Chrysanthemic Acid
• Authors of publication: Baudoux, Guy; Norberg, Bernadette; Provins, Laurent; Froidbize, Alexandre; Krief, Alain; Evrard, Guy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 834 - 837
• a: 10.693 ± 0.001 Å
• b: 8.446 ± 0.001 Å
• c: 11.992 ± 0.001 Å
• α: 90°
• β: 101.268 ± 0.005°
• γ: 90°
• Cell volume: 1062.16 ± 0.18 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No