Information card for entry 7062513

Structure parameters

• Formula: C17 H13 F2 N3
• Calculated formula: C17 H13 F2 N3
• SMILES: FC1(F)n2c(N3c4c(cccc4C1)CC3)nc1ccccc21
• Title of publication: Assembly of fluorinated benzodiazepines via Rh(iii)-catalysed [5+2] annulation of N-benzo[d]imidazole indolines with 2,2-difluorovinyl tosylate
• Authors of publication: Liu, Fu-Xiaomin; Chen, Weijie; Ma, Lei; Cheng, Kui; Zhou, Zhi; Yi, Wei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 27
• Pages of publication: 12589 - 12594
• a: 11.6045 ± 0.001 Å
• b: 8.9631 ± 0.0008 Å
• c: 13.1233 ± 0.001 Å
• α: 90°
• β: 99.803 ± 0.007°
• γ: 90°
• Cell volume: 1345.1 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No