Information card for entry 2243741

Structure parameters

• Chemical name: 4-(2-Oxo-1,2,3,4-tetrahydroquinolin-8-yl)-1-[(6-phenylpyridin-3-yl)methyl]piperazin-1-ium chloride
• Formula: C25 H27 Cl N4 O
• Calculated formula: C25 H27 Cl N4 O
• SMILES: O=C1Nc2c(CC1)cccc2N1CC[NH+](CC1)Cc1cc(cnc1)c1ccccc1.[Cl-]
• Title of publication: Crystal structure and Hirshfeld surface analysis of the hydrochloride salt of 8-{4-[(6-phenylpyridin-3-yl)methyl]piperazin-1-yl}-3,4-dihydroquinolin-2(1<i>H</i>)-one
• Authors of publication: Ullah, Nisar; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 208 - 212
• a: 8.4791 ± 0.0008 Å
• b: 10.4091 ± 0.001 Å
• c: 13.6862 ± 0.0014 Å
• α: 90.138 ± 0.008°
• β: 94.833 ± 0.008°
• γ: 113.745 ± 0.007°
• Cell volume: 1100.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes