Information card for entry 7150383

Structure parameters

• Formula: C14 H16 O8 S
• Calculated formula: C14 H16 O8 S
• SMILES: S(=O)(=O)(O[C@@H]1C(=O)O[C@@H]([C@@]1(O)C)C(=O)OC)c1ccc(cc1)C
• Title of publication: Studies on the generation of enolate anions from butane-2,3-diacetal protected glycolic acid derivatives and subsequent highly diastereoselective coupling reactions with aldehydes and acid chlorides.
• Authors of publication: Ley, Steven V.; Dixon, Darren J.; Guy, Richard T.; Palomero, Maria A.; Polara, Alessandra; Rodriguez, Felix; Sheppard, Tom D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 24
• Pages of publication: 3618 - 3627
• a: 5.473 ± 0.0002 Å
• b: 11.0206 ± 0.0004 Å
• c: 12.9676 ± 0.0005 Å
• α: 90°
• β: 100.877 ± 0.002°
• γ: 90°
• Cell volume: 768.1 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No