Information card for entry 8107223

Structure parameters

• Formula: C14 H12 N4 O3 S
• Calculated formula: C14 H12 N4 O3 S
• Title of publication: Crystal structure of 4-ethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-6-oxo-1,6-dihydropyrimidine-5-carbonitrile, C14H12N4O3S
• Authors of publication: El-Emam, Ali A.; Al-Wahaibi, Lamya H.; Blacque, Olivier; Tiekink, Edward R. T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 811 - 814
• a: 12.2777 ± 0.0003 Å
• b: 9.4312 ± 0.0002 Å
• c: 12.9412 ± 0.0002 Å
• α: 90°
• β: 107.945 ± 0.002°
• γ: 90°
• Cell volume: 1425.61 ± 0.05 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No