Information card for entry 2216779

Structure parameters

• Chemical name: (4R,5R)-2,2-Dimethyl-4,5-bis[2-(3-methyl-2-thioxo-2,3-dihydro-1H- imidazol-2-yl)ethyl]-1,3-dioxolane
• Formula: C17 H26 N4 O2 S2
• Calculated formula: C17 H26 N4 O2 S2
• SMILES: S=C1N(C=CN1CC[C@H]1OC(O[C@@H]1CCN1C=CN(C1=S)C)(C)C)C
• Title of publication: (4<i>R</i>,5<i>R</i>)-2,2-Dimethyl-4,5-bis[2-(3-methyl-2-thioxo-2,3-dihydro-1<i>H</i>-imidazol-2-yl)ethyl]-1,3-dioxolane
• Authors of publication: Marshall, Colin; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4878 - o4878
• a: 6.827 ± 0.005 Å
• b: 20.732 ± 0.009 Å
• c: 14.071 ± 0.008 Å
• α: 90°
• β: 93.68 ± 0.02°
• γ: 90°
• Cell volume: 1987 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2048
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes