Information card for entry 2204865

Structure parameters

• Common name: trans-2,2-Dimethyl-6-phenyltetrahydropyran-3-ol
• Chemical name: trans-2,2-Dimethyl-6-phenyl-3,4,5,6-tetrahydro-2H-pyran-3-ol
• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: C1([C@H](CC[C@H](c2ccccc2)O1)O)(C)C.C1([C@@H](CC[C@@H](c2ccccc2)O1)O)(C)C
• Title of publication: <i>trans</i>-2,2-Dimethyl-6-phenyl-3,4,5,6-tetrahydro-2<i>H</i>-pyran-3-ol
• Authors of publication: Hartung, Jens; Svoboda, Ingrid; Schmidt, Philipp; Murso, Alexander
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o33 - o34
• a: 9.4212 ± 0.0006 Å
• b: 12.8792 ± 0.0009 Å
• c: 10.0568 ± 0.0007 Å
• α: 90°
• β: 105.609 ± 0.001°
• γ: 90°
• Cell volume: 1175.26 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes