Information card for entry 2019321

Structure parameters

• Chemical name: (9<i>E</i>)-9-Benzylidene-2-methylsulfanyl-5-phenyl-6,7,8,9-tetrahydropyrimido[4,5-<i>b</i>]quinolin-4(3<i>H</i>)-one
• Formula: C25 H21 N3 O S
• Calculated formula: C25 H21 N3 O S
• SMILES: n1c([nH]c(=O)c2c(c3CCC/C(=C\c4ccccc4)c3nc12)c1ccccc1)SC
• Title of publication: (9<i>E</i>)-9-Benzylidene-2-methylsulfanyl-5-phenyl-6,7,8,9-tetrahydropyrimido[4,5-<i>b</i>]quinolin-4(3<i>H</i>)-one: a hydrogen-bonded <i>R</i>~2~^2^(8) dimer
• Authors of publication: Becerra, Diana; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1524 - 1526
• a: 9.2168 ± 0.0016 Å
• b: 9.7617 ± 0.0018 Å
• c: 12.6839 ± 0.0017 Å
• α: 77.688 ± 0.016°
• β: 75.951 ± 0.011°
• γ: 68.117 ± 0.013°
• Cell volume: 1017.7 ± 0.3 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: 0.0828
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No