Information card for entry 2227508

Structure parameters

• Chemical name: 1-[(1,3-Dithiolan-2-yl)methyl]-8-nitro-6-propyl-1,2,3,5,6,7- hexahydroimidazo[1,2-<i>c</i>]pyrimidine
• Formula: C13 H22 N4 O2 S2
• Calculated formula: C13 H22 N4 O2 S2
• SMILES: C1C(=C2N(CCN2CN1CCC)CC1SCCS1)N(=O)=O
• Title of publication: 1-[(1,3-Dithiolan-2-yl)methyl]-8-nitro-6-propyl-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>c</i>]pyrimidine
• Authors of publication: Li, Dongmei; Tian, Zhongzhen; Dong, Haijun; Wang, Gaolei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2416
• a: 11.968 ± 0.0003 Å
• b: 13.6304 ± 0.0003 Å
• c: 10.8866 ± 0.0003 Å
• α: 90°
• β: 115.465 ± 0.003°
• γ: 90°
• Cell volume: 1603.38 ± 0.08 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: 0.0462
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes