Information card for entry 2212077

Structure parameters

• Chemical name: (2,3-Dimethyl-7,7-dioxo-7H-4-oxa-7λ^6^-thia-1,6,7a-triazainden-5- yl)dimethyamine
• Formula: C10 H16 N4 O3 S
• Calculated formula: C10 H16 N4 O3 S
• SMILES: c1(c(c2n(n1)S(=O)(=O)N=C(N(CC)CC)O2)C)C
• Title of publication: (2,3-Dimethyl-7,7-dioxo-7<i>H</i>-4-oxa-7λ^6^-thia-1,6,7a-triazainden-5-yl)diethyamine
• Authors of publication: Liepa, Andris J.; Jahangiri, Saba; Fallon, Gary D.; Forsyth, Craig M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o887 - o888
• a: 23.2639 ± 0.0002 Å
• b: 8.6792 ± 0.0001 Å
• c: 16.067 ± 0.0002 Å
• α: 90°
• β: 128.71 ± 0.001°
• γ: 90°
• Cell volume: 2531.46 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes