Information card for entry 2240947

Structure parameters

• Chemical name: 4-Phenylpiperazin-1-ium 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide
• Formula: C17 H23 Cl N4 O2
• Calculated formula: C17 H23 Cl N4 O2
• SMILES: C1C[NH2+]CCN1c1ccccc1.c1(c(nc([O-])[nH]c1=O)Cl)C(C)C
• Title of publication: Crystal structures of 4-phenylpiperazin-1-ium 6-chloro-5-ethyl-2,4-dioxopyrimidin-1-ide and 4-phenylpiperazin-1-ium 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide
• Authors of publication: Al-Alshaikh, Monirah A.; El-Emam, Ali A.; Al-Deeb, Omar A.; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 956 - 959
• a: 20.5012 ± 0.0003 Å
• b: 7.4565 ± 0.0001 Å
• c: 23.1414 ± 0.0003 Å
• α: 90°
• β: 90.639 ± 0.001°
• γ: 90°
• Cell volume: 3537.34 ± 0.08 ų
• Cell temperature: 100.5 ± 0.4 K
• Ambient diffraction temperature: 100.5 ± 0.4 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes