Information card for entry 7152150

Structure parameters

• Formula: C18 H19 N3 O S
• Calculated formula: C18 H19 N3 O S
• SMILES: s1c2c(nc(cc2)c2ccc(OC)cc2)nc1N1CCCCC1
• Title of publication: 2,3-unsubstituted chromones and their enaminone precursors as versatile reagents for the synthesis of fused pyridines.
• Authors of publication: Iaroshenko, Viktor O.; Mkrtchyan, Satenik; Gevorgyan, Ashot; Miliutina, Mariia; Villinger, Alexander; Volochnyuk, Dmytro; Sosnovskikh, Vyacheslav Ya; Langer, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 890 - 894
• a: 6.3395 ± 0.0002 Å
• b: 7.8493 ± 0.0003 Å
• c: 31.3577 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1560.38 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No