Information card for entry 2019372

Structure parameters

• Chemical name: 5-Propyl-2-thiouracil
• Formula: C7 H10 N2 O S
• Calculated formula: C7 H10 N2 O S
• SMILES: N1C(=S)NC(=O)C(=C1)CCC
• Title of publication: N—H···S and N—H···O hydrogen bonds: `pure' and `mixed' <i>R</i>^2^~2~(8) patterns in the crystal structures of eight 2-thiouracil derivatives
• Authors of publication: Hützler, Wilhelm Maximilian; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 241 - 249
• a: 8.6637 ± 0.001 Å
• b: 10.3098 ± 0.0013 Å
• c: 10.7255 ± 0.0013 Å
• α: 76.253 ± 0.01°
• β: 71.401 ± 0.009°
• γ: 70.983 ± 0.009°
• Cell volume: 848.81 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No