Information card for entry 2240946

Structure parameters

• Chemical name: 4-Phenylpiperazin-1-ium 6-chloro-5-ethyl-2,4-dioxopyrimidin-1-ide
• Formula: C16 H21 Cl N4 O2
• Calculated formula: C16 H21 Cl N4 O2
• SMILES: Clc1nc([O-])[nH]c(=O)c1CC.[NH2+]1CCN(c2ccccc2)CC1
• 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: 21.676 ± 0.001 Å
• b: 7.6446 ± 0.0005 Å
• c: 20.5444 ± 0.0008 Å
• α: 90°
• β: 95.065 ± 0.005°
• γ: 90°
• Cell volume: 3391 ± 0.3 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: 0.1314
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes