Information card for entry 7153316

Structure parameters

• Formula: C11 H7 Cl F N3 O
• Calculated formula: C11 H7 Cl F N3 O
• SMILES: Clc1nnc(NC(=O)c2ccc(F)cc2)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: 5.5835 ± 0.0003 Å
• b: 8.4844 ± 0.0004 Å
• c: 11.9337 ± 0.0007 Å
• α: 105.02 ± 0.003°
• β: 93.976 ± 0.003°
• γ: 104.71 ± 0.002°
• Cell volume: 522.56 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No