Information card for entry 2215969

Structure parameters

• Common name: 6-Methyl citrate
• Chemical name: methyl 3-carboxy-2-carboxymethyl-2-hydroxypropanoate
• Formula: C7 H10 O7
• Calculated formula: C7 H10 O7
• SMILES: C(=O)(CC(CC(=O)O)(C(=O)OC)O)O
• Title of publication: 6-Methyl citrate from <i>Dioscorea opposita</i> Thunb.
• Authors of publication: Li, Mingjing; Wang, Yong; Fu, Dexue; Liu, Xiuhua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4497 - o4497
• a: 5.8826 ± 0.0014 Å
• b: 11.927 ± 0.003 Å
• c: 12.752 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 894.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0291
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes