Information card for entry 4034060

Structure parameters

• Common name: boron complex
• Chemical name: (8,8-difluoro-6-phenyl-8H-8(lambda)4,9(lambda)4-benzo[e]pyrido[1’,2’:1,6][1,3,2]diazaborinino[5,4,3-hi]indol-5-yl)(phenyl)methanone
• Formula: C30 H19 B F2 N2 O
• Calculated formula: C30 H19 B F2 N2 O
• SMILES: F[B]1(F)[n]2c(c3c4n1c(c(c4c1c(c3)cccc1)C(=O)c1ccccc1)c1ccccc1)cccc2
• Title of publication: Selective Cu-Catalyzed Intramolecular Annulation of 3-Aryl/Heteryl-2-(diazoacetyl)-1<i>H</i>-pyrroles: Synthesis of Benzo/Furo/Thieno[<i>e</i>]-Fused 1<i>H</i>-Indol-7-oles and Their Transformations.
• Authors of publication: Bodunov, Vladimir A.; Galenko, Ekaterina E.; Sakharov, Pavel A.; Novikov, Mikhail S.; Khlebnikov, Alexander F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10388 - 10401
• a: 7.1623 ± 0.0001 Å
• b: 11.1474 ± 0.0002 Å
• c: 14.1885 ± 0.0003 Å
• α: 90.75 ± 0.002°
• β: 90.793 ± 0.002°
• γ: 101.35 ± 0.002°
• Cell volume: 1110.42 ± 0.04 ų
• Cell temperature: 116 ± 0.3 K
• Ambient diffraction temperature: 116 ± 0.3 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: 0.0389
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No