Information card for entry 2200696

Structure parameters

• Chemical name: 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol
• Formula: C6 H14 O3
• Calculated formula: C6 H14 O3
• SMILES: C(CO)(CO)(CO)CC
• Title of publication: 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol at 120K: three hydrogen bonds generate a three-dimensional structure
• Authors of publication: Zakaria, Choudhury M.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1081 - o1083
• a: 8.3806 ± 0.0002 Å
• b: 9.5768 ± 0.0003 Å
• c: 9.1466 ± 0.0003 Å
• α: 90°
• β: 99.479 ± 0.0013°
• γ: 90°
• Cell volume: 724.08 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0471
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes