Information card for entry 8106946

Structure parameters

• Formula: C11 H15 N3 O S
• Calculated formula: C11 H15 N3 O S
• Title of publication: Crystal structure of 6-oxo-4-propyl-2-(propylthio)-1,6-dihydropyrimidine-5-carbonitrile, C11H15N3OS
• Authors of publication: Al-Tamimi, Abdul-Malek S.; Ghabbour, Hazem A.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 583 - 585
• a: 4.6579 ± 0.0002 Å
• b: 9.6316 ± 0.0005 Å
• c: 13.6654 ± 0.0007 Å
• α: 87.982 ± 0.002°
• β: 87.33 ± 0.002°
• γ: 78.403 ± 0.002°
• Cell volume: 599.69 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No