Information card for entry 2211001

Structure parameters

• Chemical name: Methyl 5-cis-bromo-2,2,6-trimethyl-6-trans-phenyltetrahydropyran-3-carboxylate
• Formula: C16 H21 Br O3
• Calculated formula: C16 H21 Br O3
• SMILES: [C@]1([C@H](C[C@H](C(C)(C)O1)C(=O)OC)Br)(C)c1ccccc1.[C@@]1([C@@H](C[C@@H](C(C)(C)O1)C(=O)OC)Br)(C)c1ccccc1
• Title of publication: Methyl 5-<i>cis</i>-bromo-2,2,6-trimethyl-6-<i>trans</i>-phenyltetrahydropyran-3-carboxylate
• 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: 11
• Pages of publication: o4975 - o4976
• a: 10.547 ± 0.002 Å
• b: 19.805 ± 0.003 Å
• c: 7.598 ± 0.001 Å
• α: 90°
• β: 101.26 ± 0.02°
• γ: 90°
• Cell volume: 1556.5 ± 0.4 ų
• Cell temperature: 304 ± 2 K
• Ambient diffraction temperature: 304 ± 2 K
• Number of distinct elements: 4
• 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: 0.0955
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes