Information card for entry 7107162

Structure parameters

• Formula: C21 H16 Br F3 O3
• Calculated formula: C21 H16 Br F3 O3
• SMILES: C(=O)(c1ccc(cc1)c1ccccc1)OC[C@H]1[C@H]2C=C([C@@H]([C@@H]1C(F)(F)F)O2)Br
• Title of publication: A Diels-Alder approach to the enantioselective construction of fluoromethylated stereogenic carbon centers
• Authors of publication: Kazutaka Shibatomi; Fumito Kobayashi; Akira Narayama; Ikuhide Fujisawa; Seiji Iwasa
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 413
• a: 7.0606 ± 0.0018 Å
• b: 12.444 ± 0.003 Å
• c: 21.593 ± 0.006 Å
• α: 90°
• β: 94.26 ± 0.002°
• γ: 90°
• Cell volume: 1892 ± 0.8 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No