Information card for entry 2208937

Structure parameters

• Chemical name: cis-5-Bromo-2,2,6-trimethyl-trans-6-phenyltetrahydropyran-3-carboxylic acid
• Formula: C15 H19 Br O3
• Calculated formula: C15 H19 Br O3
• SMILES: Br[C@@H]1[C@](OC([C@@H](C1)C(=O)O)(C)C)(c1ccccc1)C.Br[C@H]1[C@@](OC([C@H](C1)C(=O)O)(C)C)(c1ccccc1)C
• Title of publication: <i>cis</i>-5-Bromo-2,2,6-trimethyl-<i>trans</i>-6-phenyltetrahydropyran-3-carboxylic acid
• Authors of publication: Hartung, Jens; Bergsträßer, Uwe; Greb, Marco; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1920 - o1922
• a: 9.955 ± 0.002 Å
• b: 9.875 ± 0.003 Å
• c: 15.896 ± 0.002 Å
• α: 90°
• β: 103.62 ± 0.01°
• γ: 90°
• Cell volume: 1518.7 ± 0.6 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 4
• 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: 0.2521
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.2169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes