Information card for entry 7131680

Structure parameters

• Formula: C22 H13 F2 N3
• Calculated formula: C22 H13 F2 N3
• SMILES: Fc1ccc(c2nc3c4c([nH]c3nc2c2ccc(F)cc2)cccc4)cc1
• Title of publication: Aqueous mediated iodine catalyzed C-N coupling followed by C-C coupling towards 5<i>H</i>-pyrazino[2,3-<i>b</i>]indoles.
• Authors of publication: Bera, Debasish; Sarkar, Rajib; Saha, Pinaki; Ghosh, Prasanta; Mukhopadhyay, Chhanda
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 50
• Pages of publication: 7771 - 7774
• a: 9.5735 ± 0.0004 Å
• b: 12.6239 ± 0.0005 Å
• c: 28.8448 ± 0.0012 Å
• α: 90°
• β: 93.918 ± 0.002°
• γ: 90°
• Cell volume: 3477.9 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0861
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No