Information card for entry 2235548

Structure parameters

• Chemical name: <i>tert</i>-Butyl 2-sulfanylidene-2,3-dihydro-1<i>H</i>-imidazole-1-carboxylate
• Formula: C8 H12 N2 O2 S
• Calculated formula: C8 H12 N2 O2 S
• SMILES: S=C1NC=CN1C(=O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl 2-sulfanylidene-2,3-dihydro-1<i>H</i>-imidazole-1-carboxylate
• Authors of publication: Lee, Pei-Chi; Guo, Yi-Cin; Huang, Bor-Hunn; Chen, Ming-Jen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2208
• a: 6.8316 ± 0.0003 Å
• b: 8.8893 ± 0.0005 Å
• c: 17.5458 ± 0.0015 Å
• α: 90°
• β: 90.789 ± 0.006°
• γ: 90°
• Cell volume: 1065.42 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0894
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes