Information card for entry 2010060

Structure parameters

• Chemical name: methyl-β-D-galacturonic acid methyl ester
• Formula: C8 H16 O8
• Calculated formula: C8 H16 O8
• SMILES: COC(=O)[C@H]1O[C@H](OC)[C@@H]([C@H]([C@H]1O)O)O.O
• Title of publication: Methyl-α-<small>D</small>-galacturonic acid methyl ester
• Authors of publication: Lamba, Doriano; Fabrizi, Giancarlo; Matsuhiro, Betty
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1494 - 1497
• a: 6.496 ± 0.001 Å
• b: 7.993 ± 0.001 Å
• c: 20.831 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1081.6 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 298 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: 0.0538
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.061
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No