Information card for entry 1551803

Structure parameters

• Formula: C3 H4 N2 O S
• Calculated formula: C3 H4 N2 O S
• SMILES: S=C1NC(=O)CN1
• Title of publication: A New Polymorph of 2-Thiohydantoin
• Authors of publication: OGAWA, Toshiakzu; OKUMURA, Hisako; HONDA, Mitsunori; SUDA, Mitsuhiro; FUJINAMI, Shuhei; KUWAE, Akio; HANAI, Kazuhiko; KUNIMOTO, Ko-Ki
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2009
• Journal volume: 25
• Pages of publication: 91
• a: 4.052 ± 0.0009 Å
• b: 6.55 ± 0.001 Å
• c: 9.17 ± 0.002 Å
• α: 100.148 ± 0.004°
• β: 100.814 ± 0.004°
• γ: 96.831 ± 0.004°
• Cell volume: 232.39 ± 0.08 ų
• Cell temperature: 123.2 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 significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.544
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No