Information card for entry 1561174

Structure parameters

• Formula: C37 H21 Cl4 N O2 S
• Calculated formula: C37 H21 Cl4 N O2 S
• Title of publication: Harnessing Sulfur and Nitrogen in the Cobalt (III)-Catalyzed Unsymmetrical Double Annulation of Thioamides: Probing the Origin of Chemo- and Regioselectivity
• Authors of publication: Shankar, Majji; Saha, Arijit; Sau, Somratan; Ghosh, Arghadip; Gandon, Vincent; Sahoo, Akhila Kumar
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 9.0387 ± 0.0007 Å
• b: 12.2872 ± 0.0011 Å
• c: 15.4499 ± 0.0013 Å
• α: 70.572 ± 0.004°
• β: 83.642 ± 0.003°
• γ: 86.486 ± 0.004°
• Cell volume: 1607.7 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0956
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2151
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No