Information card for entry 2004856

Structure parameters

• Formula: C7 H15 O3.5
• Calculated formula: C7 H15 O3.5
• SMILES: O=C(O)C(O)(C(C)(C)C)C.O
• Title of publication: Chiral α-Hydroxy Acids: Racemic 2-Hydroxy-2,3,3-trimethylbutanoic Acid and 2-Hydroxy-2-trimethylsilylpropanoic Acid
• Authors of publication: Murray, R. W.; Singh, M.; Rath, N. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1282 - 1285
• a: 24.282 ± 0.005 Å
• b: 9.544 ± 0.002 Å
• c: 7.412 ± 0.0015 Å
• α: 90°
• β: 106.6 ± 0.03°
• γ: 90°
• Cell volume: 1646.1 ± 0.6 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1571
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections: 0.1879
• Weighted residual factors for significantly intense reflections: 0.1573
• Goodness-of-fit parameter for all reflections: 0.846
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No