Information card for entry 7212312

Structure parameters

• Formula: C13 H16 N2 O S
• Calculated formula: C13 H16 N2 O S
• SMILES: C1(=S)N(C(=O)C(C(C)C)N1)Cc1ccccc1
• 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: 5.0267 ± 0.0009 Å
• b: 11.2601 ± 0.0012 Å
• c: 22.199 ± 0.004 Å
• α: 90°
• β: 94.545 ± 0.014°
• γ: 90°
• Cell volume: 1252.5 ± 0.3 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: 0.1815
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No