Information card for entry 7108734

Structure parameters

• Formula: C6 H9 F3 O3
• Calculated formula: C6 H9 F3 O3
• SMILES: CC(C)OC(=O)C(O)C(F)(F)F
• Title of publication: Unconventional preparation of racemic crystals of isopropyl 3,3,3-trifluoro-2-hydroxypropanoate and their unusual crystallographic structure: the ultimate preference for homochiral intermolecular interactions
• Authors of publication: Jose Luis Acena; Alexander E. Sorochinsky; Toshimasa Katagiri; Vadim A. Soloshonok
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 373
• a: 12.11 ± 0.003 Å
• b: 5.3559 ± 0.0012 Å
• c: 12.544 ± 0.003 Å
• α: 90°
• β: 93.203 ± 0.004°
• γ: 90°
• Cell volume: 812.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.2058
• 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: No