Information card for entry 4126475

Structure parameters

• Chemical name: (R)-2-(4-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyran
• Formula: C13 H15 Br O
• Calculated formula: C13 H15 Br O
• SMILES: [C@@H]1(CC(=C(CO1)C)C)c1ccc(cc1)Br
• Title of publication: Catalytic Asymmetric [4+2]-Cycloaddition of Dienes with Aldehydes
• Authors of publication: Liu, Luping; Kim, Hyejin; Xie, Youwei; Farès, Christophe; Kaib, Philip S. J.; Goddard, Richard; List, Benjamin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 6.836 ± 0.002 Å
• b: 11.5511 ± 0.0009 Å
• c: 15.3107 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1209 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No