Information card for entry 8106951

Structure parameters

• Formula: C13 H14 N2 O2 S
• Calculated formula: C13 H14 N2 O2 S
• Title of publication: Crystal structure of 5-ethyl-6-[(3-methylphenyl)sulfanyl]pyrimidine-2,4(1H,3H)-dione, C13H14N2O2S
• Authors of publication: Al-Wabli, Reem I.; Ghabbour, Hazem A.; Lahsasni, Siham; Al-Abdullah, Ebtehal S.; 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: 601 - 603
• a: 4.8885 ± 0.0002 Å
• b: 10.3414 ± 0.0005 Å
• c: 12.6056 ± 0.0006 Å
• α: 95.162 ± 0.002°
• β: 97.487 ± 0.001°
• γ: 101.494 ± 0.001°
• Cell volume: 614.73 ± 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: 0.0818
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No