Information card for entry 2014952

Structure parameters

• Chemical name: 1-(hydroxymethyl)-7-oxaspiro[bicyclo[3.2.1]octane-6,1'-cyclopentane]-5- carboxylic acid
• Formula: C13 H20 O4
• Calculated formula: C13 H20 O4
• SMILES: OC[C@@]12CCC[C@@](C1)(C1(O2)CCCC1)C(=O)O.OC[C@]12CCC[C@](C1)(C1(O2)CCCC1)C(=O)O
• Title of publication: Supramolecular aggregation of two hydroxycarboxylic acid derivatives
• Authors of publication: Foces-Foces, C.; Rodríguez, M. L.; Febles, M.; Pérez, C.; Martín, J. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o339 - o342
• a: 10.85 ± 0.003 Å
• b: 7.05 ± 0.002 Å
• c: 15.79 ± 0.005 Å
• α: 90°
• β: 94.207 ± 0.01°
• γ: 90°
• Cell volume: 1204.6 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes