Information card for entry 7212316

Structure parameters

• Formula: C10 H10 N2 O S
• Calculated formula: C10 H10 N2 O S
• SMILES: C1(=S)N(C(=O)CN1)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: 21.947 ± 0.0019 Å
• b: 8.5282 ± 0.0008 Å
• c: 11.4242 ± 0.0009 Å
• α: 90°
• β: 115.115 ± 0.006°
• γ: 90°
• Cell volume: 1936.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.383
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No