Information card for entry 2014752

Structure parameters

• Chemical name: 5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.0^1.5^]undecan-2-one
• Formula: C11 H16 O5
• Calculated formula: C11 H16 O5
• SMILES: [C@@]123C(=O)OC[C@]1(O[C@](CCC2)(C3)CO)CO.[C@]123C(=O)OC[C@@]1(O[C@@](CCC2)(C3)CO)CO
• Title of publication: Hydrogen-bonding patterns of two dihydroxylactone derivatives
• Authors of publication: Rodríguez, M.L.; Febles, M.; Pérez, C.; Pérez-Hernández , N.; Martín , J.D.; Foces-Foces, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o138 - o142
• a: 7.8896 ± 0.0006 Å
• b: 12.7281 ± 0.001 Å
• c: 21.8425 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2193.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes