Information card for entry 7128565

Structure parameters

• Formula: C37.5 H33 B Cl F9 N2 O5
• Calculated formula: C37.5 H33 B Cl F9 N2 O5
• SMILES: B1(C(=CC(=N2=C1N(C(=O)C2)CC(=O)OC(C)(C)C)/C=C/c1ccc(OC)cc1)c1ccc(OC)cc1)c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F.C(Cl)Cl
• Title of publication: Multi-component synthesis of dihydro-1,3-azaborinine derived oxindole isosteres.
• Authors of publication: Li, Jun; Daniliuc, Constantin G.; Matern, Jonas; Fernández, Gustavo; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 62
• Pages of publication: 7689 - 7692
• a: 8.7527 ± 0.0002 Å
• b: 21.114 ± 0.0004 Å
• c: 21.2756 ± 0.0004 Å
• α: 105.531 ± 0.001°
• β: 100.815 ± 0.001°
• γ: 97.69 ± 0.001°
• Cell volume: 3649.92 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No