Information card for entry 2016151

Structure parameters

• Common name: N-acetyl-thiohydantoin-alanine
• Chemical name: <i>rac</i>-1-acetyl-5-methyl-2-thioxoimidazolidin-4-one
• Formula: C6 H8 N2 O2 S
• Calculated formula: C6 H8 N2 O2 S
• SMILES: N1(C(=S)NC(=O)C1C)C(=O)C
• Title of publication: Hydrogen-bonding patterns in <i>rac</i>-1-acetyl-5-methyl-2-thioxoimidazolidin-4-one
• Authors of publication: Sulbaran, Maria E; Delgado, Gerzon E.; Mora, Asiloé J.; Bahsas, Ali; Novoa de Armas, Hector; Blaton, Norbert
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o543 - o545
• a: 7.001 ± 0.006 Å
• b: 7.21 ± 0.006 Å
• c: 8.102 ± 0.007 Å
• α: 91.085 ± 0.007°
• β: 91.052 ± 0.007°
• γ: 107.764 ± 0.007°
• Cell volume: 389.3 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No