Information card for entry 7153313

Structure parameters

• Formula: C22 H20 F N5
• Calculated formula: C22 H20 F N5
• SMILES: Fc1ccc(c2nc3n(nc(N4CCCCC4)cc3)c2c2ncccc2)cc1
• Title of publication: The application of flow microreactors to the preparation of a family of casein kinase I inhibitors.
• Authors of publication: Venturoni, Francesco; Nikbin, Nikzad; Ley, Steven V.; Baxendale, Ian R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 1798 - 1806
• a: 6.0627 ± 0.0004 Å
• b: 10.2605 ± 0.0006 Å
• c: 15.1321 ± 0.0011 Å
• α: 101.825 ± 0.003°
• β: 97.542 ± 0.003°
• γ: 98.935 ± 0.004°
• Cell volume: 897.12 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No