Information card for entry 4119117

Structure parameters

• Formula: C19 H23 Br F N O
• Calculated formula: C19 H23 Br F N O
• SMILES: Brc1cc2c(cc1)CC[C@@H]1C2=CC[C@@](C1)(/C(=N/O)CCCC)F
• Title of publication: Stereoselective Construction of Halogenated Quaternary Stereogenic Centers via Catalytic Asymmetric Diels−Alder Reaction
• Authors of publication: Shibatomi, Kazutaka; Futatsugi, Kentaro; Kobayashi, Fumito; Iwasa, Seiji; Yamamoto, Hisashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Journal issue: 16
• Pages of publication: 5625 - 5627
• a: 9.3406 ± 0.0019 Å
• b: 12.461 ± 0.003 Å
• c: 15.759 ± 0.003 Å
• α: 90°
• β: 103.66 ± 0.03°
• γ: 90°
• Cell volume: 1782.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.683
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No