Information card for entry 4102351

Structure parameters

• Formula: C19 H21 Br O2
• Calculated formula: C19 H21 Br O2
• SMILES: Br[C@]12C(=O)CCC[C@H]1[C@@H]1C(=CC2)c2c(CC1)cc(cc2)OC
• Title of publication: Stereoselective Construction of Halogenated Quaternary Stereogenic Centers via Catalytic Asymmetric Diels-Alder Reaction
• Authors of publication: Kazutaka Shibatomi; Kentaro Futatsugi; Fumito Kobayashi; Seiji Iwasa; Hisashi Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5625 - 5627
• a: 7.0708 ± 0.0015 Å
• b: 16.433 ± 0.003 Å
• c: 13.37 ± 0.003 Å
• α: 90°
• β: 92.797 ± 0.003°
• γ: 90°
• Cell volume: 1551.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No