Information card for entry 8103272

Structure parameters

• Formula: C11 H20 O4
• Calculated formula: C11 H20 O4
• SMILES: O1C2(OCC(C1)(CO)CO)CCCCC2
• Title of publication: Crystal structure of 3,3-dihydroxymethyl-1,6-dioxa-spiro[5.5]undecane, C11H20O4
• Authors of publication: Lin Yuan; Jiang-Hua Shi; Min Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 1
• Pages of publication: 35
• a: 6.014 ± 0.002 Å
• b: 9.566 ± 0.003 Å
• c: 10.135 ± 0.004 Å
• α: 96.669 ± 0.006°
• β: 94.985 ± 0.006°
• γ: 97.419 ± 0.006°
• Cell volume: 571.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0741
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No