Information card for entry 7110031

Structure parameters

• Formula: C23 H16 Br F3 N2 O4
• Calculated formula: C23 H16 Br F3 N2 O4
• SMILES: Brc1c2N(C(=O)[C@@]3([C@@](OC=C3C#N)(C(F)(F)F)C(=O)OCC)c2ccc1)Cc1ccccc1
• Title of publication: Highly diastereo‒ and enantioselective [3+2] annulation of isatin-derived Morita-Baylis-Hillman carbonates with trifluoropyruvate catalyzed by tertiary amines
• Authors of publication: Neng-Jun Zhong; Feng Wei; Qing-Qing Xuan; Li Liu; Dong Wang; Yong-Jun Chen
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11071
• a: 8.0616 ± 0.0016 Å
• b: 10.147 ± 0.002 Å
• c: 26.551 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2171.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0383
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No