Information card for entry 2228156

Structure parameters

• Chemical name: 1-[(1,3-Dithiolan-2-yl)methyl]-6-methyl-8-nitro-1,2,3,5,6,7- hexahydroimidazo[1,2-<i>c</i>]pyrimidine
• Formula: C11 H18 N4 O2 S2
• Calculated formula: C11 H18 N4 O2 S2
• SMILES: C1(CN(C)CN2CCN(C=12)CC1SCCS1)N(=O)=O
• Title of publication: 1-[(1,3-Dithiolan-2-yl)methyl]-6-methyl-8-nitro-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>c</i>]pyrimidine
• Authors of publication: Tian, Zhongzhen; Dong, Haijun; Li, Dongmei; Wang, Gaolei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2330
• a: 8.0326 ± 0.0007 Å
• b: 9.3521 ± 0.0008 Å
• c: 10.1109 ± 0.0009 Å
• α: 80.461 ± 0.001°
• β: 83.497 ± 0.001°
• γ: 68.043 ± 0.001°
• Cell volume: 693.62 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes