Information card for entry 2019912

Structure parameters

• Chemical name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl) pyrimidine thiobarbiturate
• Formula: C18 H22 N6 O5 S
• Calculated formula: C18 H22 N6 O5 S
• SMILES: S=C1NC([O-])=CC(=O)N1.n1c([nH+]cc(c1N)Cc1cc(OC)c(OC)c(OC)c1)N
• Title of publication: Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid
• Authors of publication: Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• a: 7.8329 ± 0.0001 Å
• b: 15.2433 ± 0.0002 Å
• c: 17.7173 ± 0.0002 Å
• α: 90°
• β: 101.925 ± 0.001°
• γ: 90°
• Cell volume: 2069.78 ± 0.05 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: 0.058
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes