Information card for entry 4033254

Structure parameters

• Formula: C20 H17 Br F N O3
• Calculated formula: C20 H17 Br F N O3
• SMILES: Brc1ccc(cc1)/C=C(\CC1(C(=O)N(c2ccccc12)C)F)C(=O)OC
• Title of publication: Chemoselective SN2' Allylations of Detrifluoroacetylatively In Situ Generated 3-Fluoroindolin-2-one-Derived Tertiary Enolates with Morita-Baylis-Hillman Carbonates.
• Authors of publication: Zhu, Yi; Mei, Haibo; Han, Jianlin; Soloshonok, Vadim A.; Zhou, Jie; Pan, Yi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13663 - 13670
• a: 13.7712 ± 0.0014 Å
• b: 7.5501 ± 0.0008 Å
• c: 17.8422 ± 0.0019 Å
• α: 90°
• β: 103.906 ± 0.002°
• γ: 90°
• Cell volume: 1800.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No