Information card for entry 2238754

Structure parameters

• Chemical name: 1-Acetyl-5-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
• Formula: C11 H9 F N2 O2 S
• Calculated formula: C11 H9 F N2 O2 S
• SMILES: S=C1N(C(C(=O)N1)c1ccc(F)cc1)C(=O)C
• Title of publication: 1-Acetyl-5-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
• Authors of publication: Kitoh, Soh-ichi; Feng, Yijing; Fujinami, Shuhei; Ichitani, Masaki; Honda, Mitsunori; Kunimoto, Ko-Ki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1699
• a: 7.1327 ± 0.0009 Å
• b: 23.852 ± 0.003 Å
• c: 7.3437 ± 0.001 Å
• α: 90°
• β: 113.541 ± 0.003°
• γ: 90°
• Cell volume: 1145.4 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No