Information card for entry 2019416

Structure parameters

• Chemical name: (5<i>RS</i>)-5-(4-Methoxyphenyl)-2-(methylsulfanyl)benzo[<i>g</i>]pyrimido[4,5-<i>b</i>]quinoline-4,6,11(3<i>H</i>,5<i>H</i>,12<i>H</i>)-trione
• Formula: C23 H17 N3 O4 S
• Calculated formula: C23 H17 N3 O4 S
• SMILES: n1c([nH]c(=O)c2C(C3=C(C(=O)c4c(C3=O)cccc4)Nc12)c1ccc(cc1)OC)SC
• Title of publication: (5<i>RS</i>)-5-(4-Methoxyphenyl)-2-(methylsulfanyl)benzo[<i>g</i>]pyrimido[4,5-<i>b</i>]quinoline-4,6,11(3<i>H</i>,5<i>H</i>,12<i>H</i>)-trione, with <i>Z</i>' = 3, forms a three-dimensional hydrogen-bonded framework containing five types of hydrogen bond
• Authors of publication: Castillo, Yelder A.; Zapata, Luis F.; Trilleras, Jorge; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 50 - 54
• a: 11.02 ± 0.003 Å
• b: 12.138 ± 0.005 Å
• c: 23.139 ± 0.005 Å
• α: 85.33 ± 0.03°
• β: 79.56 ± 0.02°
• γ: 74.33 ± 0.03°
• Cell volume: 2929 ± 1.6 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: 0.1383
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes