Information card for entry 2203115

Structure parameters

• Chemical name: 3-Hydroxy-6-methyl-2-[4-(3-trifluoromethylphenyl)piperazin-1-ylmethyl]- 4H-pyran-4-one
• Formula: C18 H19 F3 N2 O3
• Calculated formula: C18 H19 F3 N2 O3
• SMILES: Cc1oc(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)c(c(=O)c1)O
• Title of publication: 3-Hydroxy-6-methyl-2-[4-(3-trifluoromethylphenyl)piperazin-1-ylmethyl]-4<i>H</i>-pyran-4-one
• Authors of publication: Köysal, Yavuz; Işık, Şamil; Aytemir, Mutlu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o112 - o114
• a: 15.5021 ± 0.0015 Å
• b: 10.5534 ± 0.0016 Å
• c: 11.2637 ± 0.0011 Å
• α: 90°
• β: 107.294 ± 0.008°
• γ: 90°
• Cell volume: 1759.4 ± 0.4 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: 0.122
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.699
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No