Information card for entry 2003286

Structure parameters

• Chemical name: 3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-2-methyl- 4H-pyrido[1,2-a]pyrimidine-4-one
• Formula: C23 H24 F N3 O2
• Calculated formula: C23 H24 F N3 O2
• SMILES: Fc1ccc(cc1)C(=O)C1CCN(CC1)CCc1c(C)nc2n(c1=O)cccc2
• Title of publication: 3-{2-[4-(4-Fluorobenzoyl)piperidino]ethyl}-2-methyl-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-one (Pirenperone)
• Authors of publication: Blaton, N. M.; Peeters, O. M.; De Ranter, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 533 - 535
• a: 17.144 ± 0.001 Å
• b: 11.45 ± 0.003 Å
• c: 10.179 ± 0.002 Å
• α: 90°
• β: 90.757 ± 0.008°
• γ: 90°
• Cell volume: 1998 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1846
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections: 0.2297
• Weighted residual factors for significantly intense reflections: 0.1648
• Goodness-of-fit parameter for all reflections: 1.13
• Goodness-of-fit parameter for significantly intense reflections: 1.44
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No