Information card for entry 1555328

Structure parameters

• Formula: C35 H30 Br F N4 O4
• Calculated formula: C35 H30 Br F N4 O4
• SMILES: F[C@@]1(C(=NN(c2ccccc2)C1=O)c1ccc(Br)cc1)[C@@]1(NC(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2ccccc12
• Title of publication: An Organocatalytic Asymmetric Friedel-Crafts Addition/Fluorination Sequence: Construction of Oxindole-Pyrazolone Conjugates Bearing Vicinal Tetrasubstituted Stereocenters.
• Authors of publication: Bao, Xiaoze; Wang, Baomin; Cui, Longchen; Zhu, Guodong; He, Yuli; Qu, Jingping; Song, Yuming
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5168 - 5171
• a: 8.4125 ± 0.0004 Å
• b: 9.7659 ± 0.0005 Å
• c: 11.5692 ± 0.0006 Å
• α: 108.577 ± 0.003°
• β: 95.876 ± 0.003°
• γ: 110.228 ± 0.003°
• Cell volume: 820.9 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No