Information card for entry 2215720

Structure parameters

• Chemical name: 1-Anilino-2-hexylsulfanyl-4,4-dimethyl-1<i>H</i>-imidazol-5(4H)-one
• Formula: C17 H25 N3 O S
• Calculated formula: C17 H25 N3 O S
• SMILES: CCCCCCSC1=NC(C(=O)N1Nc1ccccc1)(C)C
• Title of publication: 1-Anilino-2-hexylsulfanyl-4,4-dimethyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
• Authors of publication: Shao-Fa Sun; Yu-Lu Chen; Gui-Hua Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4219 - o4219
• a: 6.2528 ± 0.0005 Å
• b: 14.877 ± 0.0011 Å
• c: 19.174 ± 0.0015 Å
• α: 90°
• β: 93.806 ± 0.001°
• γ: 90°
• Cell volume: 1779.7 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes