Information card for entry 4034208

Structure parameters

• Formula: C12 H8 F2 N2 O
• Calculated formula: C12 H8 F2 N2 O
• SMILES: FC1(F)C(=O)Nc2c(n3c1ccc3)cccc2
• Title of publication: Photoredox-Catalyzed Radical Cascade Reaction To Synthesize Fluorinated Pyrrolo[1,2-<i>d</i>]benzodiazepine Derivatives.
• Authors of publication: Lian, Guifang; Li, Jingyu; Liu, Ping; Sun, Peipei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9322 - 9329
• a: 7.6749 ± 0.0006 Å
• b: 7.9266 ± 0.0007 Å
• c: 9.506 ± 0.0009 Å
• α: 95.731 ± 0.002°
• β: 91.93 ± 0.001°
• γ: 112.487 ± 0.004°
• Cell volume: 530.04 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No