Information card for entry 8106851

Structure parameters

• Formula: C16 H16 F N3 O S
• Calculated formula: C16 H16 F N3 O S
• SMILES: S(c1[nH]c(=O)c(C#N)c(n1)CC(C)C)Cc1ccc(F)cc1
• Title of publication: Crystal structure of 2-[(4-fluorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile, C16H16FN3OS
• Authors of publication: El-Emam, Ali A.; Ghabbour, Hazem A.; Al-Deeb, Omar A.; Abdelbaky, Mohammed S. M.; García-Granda, Santiago
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 285 - 287
• a: 5.6885 ± 0.0003 Å
• b: 9.4378 ± 0.0004 Å
• c: 15.0736 ± 0.0007 Å
• α: 84.037 ± 0.004°
• β: 81.442 ± 0.004°
• γ: 74.271 ± 0.004°
• Cell volume: 768.56 ± 0.07 ų
• Cell temperature: 100.3 ± 0.7 K
• Ambient diffraction temperature: 100.3 ± 0.7 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No