Information card for entry 2211110

Structure parameters

• Chemical name: 4-Amino-8,8-dimethyl-2- (methanesulfanyl)-8,9-dihydropyrimidino[4,5-b]quinolin-6(7H)-one
• Formula: C14 H16 N4 O S
• Calculated formula: C14 H16 N4 O S
• SMILES: n1c(SC)nc(N)c2cc3C(=O)CC(C)(C)Cc3nc12
• Title of publication: Hydrogen-bonded sheets in 4-amino-8,8-dimethyl-2-(methylsulfanyl)-8,9-dihydropyrimidino[4,5-<i>b</i>]quinolin-6(7<i>H</i>)-one
• Authors of publication: Cruz, Silvia; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4933 - o4935
• a: 10.7138 ± 0.0011 Å
• b: 15.1368 ± 0.0015 Å
• c: 8.9112 ± 0.0006 Å
• α: 90°
• β: 101.208 ± 0.006°
• γ: 90°
• Cell volume: 1417.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1026
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes