Information card for entry 2019373

Structure parameters

• Chemical name: 5-Methoxy-2-thiouracil
• Formula: C5 H6 N2 O2 S
• Calculated formula: C5 H6 N2 O2 S
• SMILES: N1C(=S)NC(=O)C(OC)=C1
• 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: 4.3141 ± 0.0006 Å
• b: 16.9101 ± 0.0018 Å
• c: 8.9965 ± 0.0012 Å
• α: 90°
• β: 93.593 ± 0.01°
• γ: 90°
• Cell volume: 655.02 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No