Information card for entry 2212417

Structure parameters

• Chemical name: 1-Acetyl-3,4-dimethyl-6-phenylacetyl-3a,4,6,6a- tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dithione
• Formula: C18 H22 N4 O2 S2
• Calculated formula: C18 H22 N4 O2 S2
• SMILES: S=C1N(C(=O)Cc2ccccc2)[C@]2(N(C(=S)N([C@]2(N1C)C)C)C(=O)C)C.S=C1N(C(=O)Cc2ccccc2)[C@@]2(N(C(=S)N([C@@]2(N1C)C)C)C(=O)C)C
• Title of publication: 1-Acetyl-3,4-dimethyl-6-phenylacetyl-3a,4,6,6a-tetrahydroimidazo[4,5-<i>d</i>]imidazole-2,5(1<i>H</i>,3<i>H</i>)-dithione
• Authors of publication: Mei Chen; Paul H. M. Harrison; Lian-Quan Gu; Hai-Hu Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o613 - o614
• a: 25.161 ± 0.004 Å
• b: 9.3806 ± 0.0015 Å
• c: 16.702 ± 0.003 Å
• α: 90°
• β: 109.37 ± 0.003°
• γ: 90°
• Cell volume: 3719 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes