Information card for entry 2204868

Structure parameters

• Common name: cis-3-bromo-2,2-dimethyl-5-phenyltetrahydropyran
• Chemical name: cis-(3R,5R)-3-Bromo-2,2-dimethyl-5-phenyltetrahydropyran
• Formula: C13 H17 Br O
• Calculated formula: C13 H17 Br O
• SMILES: C1([C@@H](C[C@@H](CO1)c1ccccc1)Br)(C)C
• Title of publication: <i>cis</i>-(3<i>R</i>,5<i>R</i>)-3-Bromo-2,2-dimethyl-5-phenyltetrahydropyran
• Authors of publication: Hartung, Jens; Svoboda, Ingrid; Schmidt, Philipp; Pfeiffer, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o15 - o16
• a: 13.269 ± 0.002 Å
• b: 16.085 ± 0.002 Å
• c: 5.7278 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1222.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes