Information card for entry 7212313

Structure parameters

• Formula: C9 H8 N2 O S
• Calculated formula: C9 H8 N2 O S
• SMILES: C1(=S)N(C(=O)CN1)c1ccccc1
• Title of publication: Hydrogen bonded dimers vs. one-dimensional chains in 2-thiooxoimidazolidin-4-one (thiohydantoin) drug derivatives
• Authors of publication: Jha, Sushil; Silversides, Jon D.; Boyle, Ross W.; Archibald, Stephen J.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1730
• a: 12.377 ± 0.004 Å
• b: 5.69 ± 0.0012 Å
• c: 12.515 ± 0.004 Å
• α: 90°
• β: 91.27 ± 0.03°
• γ: 90°
• Cell volume: 881.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.2063
• Residual factor for significantly intense reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.3058
• Weighted residual factors for all reflections included in the refinement: 0.4126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No