Information card for entry 7062833

Structure parameters

• Formula: C23 H12 Cl N3 O S
• Calculated formula: C23 H12 Cl N3 O S
• SMILES: c12ccccc1C(=O)N1c3ccc(cc3C(=C(C1=N2)c1ccccc1)SC#N)Cl
• Title of publication: Photo-promoted cascade cyclization of aryl alkynes: access to thiocyanate/trifluoromethylthio-containing quinolino[2,1-b]quinazolinones
• Authors of publication: Fan, Jie; Yan, Qinqin; Liu, Huaqing; Li, Lijun; Liu, Zhong-Quan; Li, Zejiang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 45
• Pages of publication: 20713 - 20717
• a: 8.2573 ± 0.0003 Å
• b: 11.1099 ± 0.0004 Å
• c: 11.4634 ± 0.0004 Å
• α: 95.39 ± 0.001°
• β: 107.932 ± 0.001°
• γ: 109.859 ± 0.001°
• Cell volume: 917.59 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No