Information card for entry 2017098

Structure parameters

• Chemical name: 3-{[4-Amino-6-methoxy-2-(methylsulfanyl)pyrimidin-5-yl]amino}-1,2'- biindenylidene-1',3'-dione dimethyl sulfoxide solvate
• Formula: C26 H24 N4 O4 S2
• Calculated formula: C26 H24 N4 O4 S2
• SMILES: CS(=O)C.CSc1nc(N)c(c(n1)OC)NC1=CC(=C2C(=O)c3c(C2=O)cccc3)c2c1cccc2
• Title of publication: 3-{[4-Amino-6-methoxy-2-(methylsulfanyl)pyrimidin-5-yl]amino}-1,2'-biindenylidene-1',3'-dione dimethyl sulfoxide solvate: π-stacked sheets of hydrogen-bonded chains of edge-fused rings
• Authors of publication: Orozco, Fabián; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o229 - o232
• a: 10.6056 ± 0.0005 Å
• b: 10.9946 ± 0.0011 Å
• c: 12.677 ± 0.0011 Å
• α: 69.78 ± 0.013°
• β: 76.523 ± 0.005°
• γ: 64.484 ± 0.007°
• Cell volume: 1245.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1412
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes