Information card for entry 7153314

Structure parameters

• Formula: C17 H10 Cl F N4
• Calculated formula: C17 H10 Cl F N4
• SMILES: Clc1nn2c(c(nc2cc1)c1ccc(F)cc1)c1ncccc1
• 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: 11.6203 ± 0.0002 Å
• b: 7.1518 ± 0.0002 Å
• c: 17.4558 ± 0.0004 Å
• α: 90°
• β: 99.36 ± 0.001°
• γ: 90°
• Cell volume: 1431.37 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No