Information card for entry 1547859

Structure parameters

• Formula: C23 H18 N2 O2 S
• Calculated formula: C23 H18 N2 O2 S
• SMILES: S=C1C(=C(NC(=O)c2ccccc2)Nc2c1cccc2)c1ccc(OC)cc1
• Title of publication: Base-Promoted Synthesis of Quinoline-4(1H)-thiones from o-Alkynylanilines and Aroyl Isothiocyanates.
• Authors of publication: Modi, Anju; Sau, Prasenjit; Patel, Bhisma K.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6128 - 6131
• a: 10.817 ± 0.0004 Å
• b: 11.6749 ± 0.0005 Å
• c: 16.4638 ± 0.0006 Å
• α: 97.305 ± 0.002°
• β: 96.365 ± 0.002°
• γ: 108.875 ± 0.002°
• Cell volume: 1925.64 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1108
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No