Information card for entry 2231387

Structure parameters

• Common name: eucomic acid‒methanol (1/1)
• Chemical name: 2-hydroxy-2-(4-hydroxybenzyl)butanedioic acid methanol monosolvate
• Formula: C12 H16 O7
• Calculated formula: C12 H16 O7
• SMILES: OC(=O)C[C@@](C(=O)O)(Cc1ccc(cc1)O)O.CO
• Title of publication: Eucomic acid methanol monosolvate
• Authors of publication: Li, Guo-Qiang; Li, Yao-Lan; Wang, Guo-Cai; Liang, Zhi-Hong; Jiang, Ren-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2192
• a: 5.897 ± 0.0002 Å
• b: 7.2088 ± 0.0003 Å
• c: 31.329 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1331.8 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes