Information card for entry 7153315

Structure parameters

• Formula: C13 H10 Br2 F N O
• Calculated formula: C13 H10 Br2 F N O
• SMILES: BrC(C(=O)c1ccc(F)cc1)c1[nH+]cccc1.[Br-]
• 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: 7.8896 ± 0.0002 Å
• b: 8.2318 ± 0.0002 Å
• c: 12.0308 ± 0.0003 Å
• α: 83.177 ± 0.001°
• β: 85.689 ± 0.001°
• γ: 61.994 ± 0.001°
• Cell volume: 684.8 ± 0.03 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: 0.054
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No