Information card for entry 2023601

Structure parameters

• Chemical name: Ethyl 2-{[4-amino-5-cyano-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl}acetate
• Formula: C17 H18 N4 O4 S
• Calculated formula: C17 H18 N4 O4 S
• Title of publication: Synthesis and crystal structure of ethyl 2-{[4-amino-5-cyano-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanyl}acetate
• Authors of publication: Abuzahra, Manar M.; Zaghary, Wafaa A.; Ahmed, Nesreen S.; Khedr, Mohammed A.; Haffez, Hesham R. S.; Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2026
• Journal volume: 82
• Journal issue: 11
• a: 13.4276 ± 0.0005 Å
• b: 8.2128 ± 0.0003 Å
• c: 16.6201 ± 0.0007 Å
• α: 90°
• β: 110.762 ± 0.005°
• γ: 90°
• Cell volume: 1713.81 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0312
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No