Information card for entry 4032465

Structure parameters

• Formula: C29 H23 Br F2 N O3
• Calculated formula: C29 H23 Br F2 N O3
• SMILES: Brc1cc2c(N3C(c4c(C(C3=O)(CC(F)(F)C(=O)OCC)C)cccc4)=C2c2cc(ccc2)C)cc1
• Title of publication: Sustainable Difluoroalkylation Cyclization Cascades of 1,8-Enynes.
• Authors of publication: Huang, Honggui; Li, Yi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 4449 - 4457
• a: 9.654 ± 0.003 Å
• b: 10.951 ± 0.003 Å
• c: 13.265 ± 0.004 Å
• α: 77.526 ± 0.003°
• β: 70.388 ± 0.004°
• γ: 79.507 ± 0.004°
• Cell volume: 1280.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No