Information card for entry 2242616

Structure parameters

• Common name: Trimethyl citrate
• Chemical name: Trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
• Formula: C9 H14 O7
• Calculated formula: C9 H14 O7
• SMILES: COC(=O)CC(CC(=O)OC)(C(=O)OC)O
• Title of publication: Inversion dimers dominate the crystal packing in the structure of trimethyl citrate (trimethyl 2-hydroxypropane-1,2,3-tricarboxylate)
• Authors of publication: Morjan, Rami Y.; El-Kurdi, Said M.; Azarah, Jannat N.; Eleiwa, Neda A.; Abu-Teim, Omar S.; Awadallah, Adel M.; Raftery, James; Gardiner, John M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1362 - 1365
• a: 7.8428 ± 0.0003 Å
• b: 8.0256 ± 0.0003 Å
• c: 9.3965 ± 0.0003 Å
• α: 109.915 ± 0.001°
• β: 92.832 ± 0.001°
• γ: 104.493 ± 0.001°
• Cell volume: 532.46 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes