Information card for entry 2014125

Structure parameters

• Chemical name: 2-methyl-6-(4,4,4-trifluorobutoxy)-9H-indeno[1,2-c]pyridazin-9-one
• Formula: C16 H13 F3 N2 O2
• Calculated formula: C16 H13 F3 N2 O2
• SMILES: FC(F)(F)CCCOc1cc2c(C(=O)c3cc(nnc23)C)cc1
• Title of publication: Three 5<i>H</i>-indeno[1,2-<i>c</i>]pyridazin-5-one derivatives, potent type-B monoamine oxidase inhibitors
• Authors of publication: Frédérick, Raphaël; Norberg, Bernadette; Durant, François; Ooms, Frederic; Wouters, Johan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o623 - o626
• a: 4.918 ± 0.002 Å
• b: 11.978 ± 0.006 Å
• c: 24.659 ± 0.005 Å
• α: 90°
• β: 96.65 ± 0.02°
• γ: 90°
• Cell volume: 1442.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1852
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.2486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes