Information card for entry 2207569

Structure parameters

• Chemical name: 3,5-Bis(2-hydroxyethyl)-4- oxahexacyclo[5.4.1.0^2,6^.0^3,10^.0^5,9^.0^8,11^]dodecane
• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: [C@@]12([C@@H]3[C@H]4C[C@H]5[C@@H]3[C@@]([C@@H]3[C@H]5[C@H]4[C@H]13)(CCO)O2)CCO
• Title of publication: 3,5-Bis(2-hydroxyethyl)-4-oxahexacyclo[5.4.1.0^2,6^.0^3,10^.0^5,9^.0^8,11^]dodecane
• Authors of publication: Kruger, Hendrik G.; Rademeyer, Melanie; Ramdhani, Reshika
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o3968 - o3970
• a: 8.8011 ± 0.0002 Å
• b: 19.831 ± 0.0004 Å
• c: 7.0073 ± 0.0001 Å
• α: 90°
• β: 93.783 ± 0.001°
• γ: 90°
• Cell volume: 1220.35 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes