Information card for entry 2220471

Structure parameters

• Common name: N-acetyl-2-thiohydantoin-phenylalanine
• Chemical name: <i>rac</i>-1-Acetyl-5-benzyl-2-thioxoimidazolidin-4-one
• Formula: C12 H12 N2 O2 S
• Calculated formula: C12 H12 N2 O2 S
• SMILES: S=C1N(C(C(=O)N1)Cc1ccccc1)C(=O)C
• Title of publication: <i>rac</i>-1-Acetyl-5-benzyl-2-thioxoimidazolidin-4-one
• Authors of publication: Uzcátegui, Mary C.; Delgado, Gerzon E.; Mora, Asiloé J.; González, Teresa; Briceño, Alexander
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o104
• a: 11.696 ± 0.005 Å
• b: 13.479 ± 0.006 Å
• c: 7.767 ± 0.004 Å
• α: 90°
• β: 94.41 ± 0.01°
• γ: 90°
• Cell volume: 1220.8 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes