Information card for entry 2017764

Structure parameters

• Chemical name: (9E)-9-benzylidene-3-methyl-2-(methylthio)-5-phenyl- 5,6,7,8,9,10-hexahydropyrimido[4,5-<i>b</i>]quinolin- 4(3<i>H</i>)-one
• Formula: C26 H25 N3 O S
• Calculated formula: C26 H25 N3 O S
• SMILES: n1c(n(c(=O)c2C(C3=C(/C(=C/c4ccccc4)CCC3)Nc12)c1ccccc1)C)SC
• Title of publication: (9<i>E</i>)-9-Benzylidene-3-methyl-2-methylsulfanyl-5-phenyl-5,6,7,8,9,10-hexahydropyrimido[4,5-<i>b</i>]quinolin-4(3<i>H</i>)-one: polarized molecules within hydrogen-bonded bilayers
• Authors of publication: Becerra, Diana; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o389 - o391
• a: 8.382 ± 0.002 Å
• b: 10.777 ± 0.003 Å
• c: 12.745 ± 0.004 Å
• α: 73.18 ± 0.03°
• β: 85.13 ± 0.04°
• γ: 76.43 ± 0.03°
• Cell volume: 1071.1 ± 0.6 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: 0.0816
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes