Information card for entry 7152146

Structure parameters

• Formula: C18 H12 Cl N3 O2
• Calculated formula: C18 H12 Cl N3 O2
• SMILES: c1(O)c(c2nc3NN(C(=O)c3cc2)c2ccccc2)cc(Cl)cc1
• 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: 13.5897 ± 0.0004 Å
• b: 11.4742 ± 0.0003 Å
• c: 10.2062 ± 0.0003 Å
• α: 90°
• β: 110.969 ± 0.002°
• γ: 90°
• Cell volume: 1486.07 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No