Information card for entry 2216901

Structure parameters

• Chemical name: (4<i>S</i>,5<i>S</i>)-2,2-Dimethyl-4,5-bis(3-methyl-2-thioxo-2,3-dihydro-1H-\ imidazol-1-ylmethyl)-1,3-dioxolane
• Formula: C15 H22 N4 O2 S2
• Calculated formula: C15 H22 N4 O2 S2
• SMILES: S=C1N(C)C=CN1C[C@@H]1OC(O[C@H]1CN1C(=S)N(C=C1)C)(C)C
• Title of publication: (4<i>S</i>,5<i>S</i>)-2,2-Dimethyl-4,5-bis(3-methyl-2-thioxo-2,3-dihydro-1<i>H</i>-imidazol-1-ylmethyl)-1,3-dioxolane
• Authors of publication: Marshall, Colin; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o58 - o58
• a: 10.462 ± 0.002 Å
• b: 8.6043 ± 0.0017 Å
• c: 20.249 ± 0.004 Å
• α: 90°
• β: 103.19 ± 0.03°
• γ: 90°
• Cell volume: 1774.7 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes