Information card for entry 2208877

Structure parameters

• Chemical name: 5-cis-Bromo-2,2,6,6-tetramethyltetrahydropyran-3-carboxylic acid
• Formula: C10 H17 Br O3
• Calculated formula: C10 H17 Br O3
• SMILES: C1([C@H](C[C@H](C(C)(C)O1)Br)C(=O)O)(C)C.C1([C@@H](C[C@@H](C(C)(C)O1)Br)C(=O)O)(C)C
• Title of publication: 5-<i>cis</i>-Bromo-2,2,6,6-tetramethyltetrahydropyran-3-carboxylic acid
• Authors of publication: Hartung, Jens; 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: o1918 - o1919
• a: 30.539 ± 0.001 Å
• b: 10.051 ± 0.001 Å
• c: 7.748 ± 0.001 Å
• α: 90°
• β: 95.74 ± 0.01°
• γ: 90°
• Cell volume: 2366.3 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes