Information card for entry 4035660

Structure parameters

• Formula: C21 H15 Cl N2 S
• Calculated formula: C21 H15 Cl N2 S
• SMILES: S(c1ccc(Cl)cc1)c1c(Nc2nc3c(cccc3)cc2)cccc1
• Title of publication: Cyano-Sacrificial (Arylthio)arylamination of Quinoline and Isoquinoline N-Oxides Using N-(2-(Arylthio)aryl)cyanamides.
• Authors of publication: Behera, Ahalya; Sau, Prasenjit; Sahoo, Ashish Kumar; Patel, Bhisma K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 11218 - 11231
• a: 20.3423 ± 0.0007 Å
• b: 5.7998 ± 0.0002 Å
• c: 15.8289 ± 0.0006 Å
• α: 90°
• β: 109.501 ± 0.002°
• γ: 90°
• Cell volume: 1760.39 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No