Information card for entry 2215874

Structure parameters

• Chemical name: (<i>S</i>)-1-Methyl-2-[1-(p-tolylsulfonyl)pyrrolidin-2-ylmethylsulfanyl]-\ 1<i>H</i>-imidazole
• Formula: C16 H21 N3 O2 S2
• Calculated formula: C16 H21 N3 O2 S2
• SMILES: S(=O)(=O)(N1CCC[C@H]1CSc1nccn1C)c1ccc(C)cc1
• Title of publication: (<i>S</i>)-1-Methyl-2-[1-(<i>p</i>-tolylsulfonyl)pyrrolidin-2-ylmethylsulfanyl]-1<i>H</i>-imidazole
• Authors of publication: Pingsheng Chen; Xuefen Liu; Shuping Luo; Danqian Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4260 - o4260
• a: 6.0881 ± 0.0005 Å
• b: 14.7605 ± 0.0011 Å
• c: 18.9354 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1701.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes