Information card for entry 2224792

Structure parameters

• Chemical name: 2,2,2-Trifluoro-<i>N</i>-(isoquinolin-5-ylmethyl)acetamide
• Formula: C12 H9 F3 N2 O
• Calculated formula: C12 H9 F3 N2 O
• SMILES: O=C(C(F)(F)F)NCc1cccc2c1ccnc2
• Title of publication: 2,2,2-Trifluoro-<i>N</i>-(isoquinolin-5-ylmethyl)acetamide
• Authors of publication: Kennedy, Alan R.; Khalaf, Abedawn I.; Suckling, Colin J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o135
• a: 7.2308 ± 0.0007 Å
• b: 8.3498 ± 0.0011 Å
• c: 18.157 ± 0.002 Å
• α: 90°
• β: 90.583 ± 0.009°
• γ: 90°
• Cell volume: 1096.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.089
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes