Information card for entry 7155388

Structure parameters

• Formula: C16 H13 Br F N O2
• Calculated formula: C16 H13 Br F N O2
• SMILES: Brc1ccccc1[C@H]([C@@]1(c2ccccc2N(C1=O)C)F)O
• Title of publication: Catalytic asymmetric aldol addition reactions of 3-fluoro-indolinone derived enolates.
• Authors of publication: Zhang, Lijun; Zhang, Wenzhong; Mei, Haibo; Han, Jianlin; Soloshonok, Vadim A.; Pan, Yi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 311 - 315
• a: 7.9939 ± 0.0005 Å
• b: 8.0488 ± 0.0004 Å
• c: 22.5543 ± 0.0013 Å
• α: 96.579 ± 0.002°
• β: 96.368 ± 0.002°
• γ: 90.008 ± 0.002°
• Cell volume: 1432.6 ± 0.14 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: 0.0448
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No