Information card for entry 2006533

Structure parameters

• Chemical name: 6-Amino-5-formyl-1,3-dimethyl-2-thiouracil
• Formula: C7 H9 N3 O2 S
• Calculated formula: C7 H9 N3 O2 S
• SMILES: N1(C(=S)N(C(=O)C(=C1N)C=O)C)C
• Title of publication: 6-Amino-5-formyl-1,3-dimethyl-2-thiouracil
• Authors of publication: Pomés Hernández, Ramón; Dago Morales, Angel; Mascarenhas, Yvonne; Moreno Carretero, Miguel; Jimenez Pulido, Sonia; Hueso Ureña, Francisco
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: IUC9700012
• a: 11.184 ± 0.002 Å
• b: 6.433 ± 0.001 Å
• c: 13.156 ± 0.004 Å
• α: 90°
• β: 113.72 ± 0.01°
• γ: 90°
• Cell volume: 866.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections: 0.1349
• Weighted residual factors for significantly intense reflections: 0.1025
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No