Information card for entry 4022023

Structure parameters

• Common name: Methyl aceric acid dimer
• Chemical name: Dimethyl (2S,3R,3aS,4aS,6S,7R,7aS,8aS)-3,7-dihydroxy-2,6-dimethyl- hexahydro-1,4,5,8-tetraoxa-s-indacene-3,7-dicarboxylate
• Formula: C14 H22 O11
• Calculated formula: C14 H22 O11
• SMILES: [C@]1([C@H]2[C@@H](O[C@H]1C)O[C@@H]1[C@H](O2)O[C@H]([C@]1(O)C(=O)OC)C)(O)C(=O)OC.O
• 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: 7.1422 ± 0.0003 Å
• b: 11.0909 ± 0.0004 Å
• c: 21.2039 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1679.63 ± 0.11 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 3
• 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: 0.0372
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No