Information card for entry 7152149

Structure parameters

• Formula: C17 H16 Cl N3 O S
• Calculated formula: C17 H16 Cl N3 O S
• SMILES: s1c(N2CCCCC2)nc2c1ccc(c1c(ccc(Cl)c1)O)n2
• 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: 7.0888 ± 0.0004 Å
• b: 24.91 ± 0.0013 Å
• c: 8.8454 ± 0.0004 Å
• α: 90°
• β: 101.728 ± 0.003°
• γ: 90°
• Cell volume: 1529.33 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No