Information card for entry 4022024

Structure parameters

• Common name: Methyl 4-epi-aceric acid diethyl dithio acetal
• Chemical name: 5-deoxy-3-C-methoxycarbonyl-D-arabinose diethyl dithio acetal
• Formula: C11 H22 O5 S2
• Calculated formula: C11 H22 O5 S2
• SMILES: C[C@@H](O)[C@@](O)([C@H](O)C(SCC)SCC)C(=O)OC
• Title of publication: De Novo Synthesis of Aceric Acid and an Aceric Acid Building Block
• Authors of publication: Mattie S. M. Timmer; Bridget L. Stocker; Peter H. Seeberger
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8294 - 8297
• a: 5.4985 ± 0.0007 Å
• b: 13.2676 ± 0.0011 Å
• c: 20.6881 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1509.2 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No