Information card for entry 7107210

Structure parameters

• Formula: C20 H18 Br F2 N O2
• Calculated formula: C20 H18 Br F2 N O2
• SMILES: Brc1ccc(C(F)(F)[C@H](N[C@@H](C)c2ccccc2)[C@@H]2OC(=O)C=C2)cc1
• Title of publication: Asymmetric [3+2] annulation of allenes with maleimides catalyzed by dipeptide-derived phosphines: facile creation of functionalized bicyclic cyclopentenes containing two tertiary stereogenic centers
• Authors of publication: Qianyi Zhao; Xiaoyu Han; Yin Wei; Min Shi; Yixin Lu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 970
• a: 9.2224 ± 0.0014 Å
• b: 10.4748 ± 0.0016 Å
• c: 10.2384 ± 0.0016 Å
• α: 90°
• β: 104.482 ± 0.003°
• γ: 90°
• Cell volume: 957.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No