Information card for entry 1561172

Structure parameters

• Formula: C38 H25 N1.75 O2 S
• Calculated formula: C38 H25 N1.75 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: 9.341 ± 0.0002 Å
• b: 11.8743 ± 0.0002 Å
• c: 14.2 ± 0.0002 Å
• α: 103.803 ± 0.001°
• β: 92 ± 0.002°
• γ: 108.233 ± 0.002°
• Cell volume: 1442.47 ± 0.05 ų
• Cell temperature: 306.42 ± 0.11 K
• Ambient diffraction temperature: 306.42 ± 0.11 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: 0.1191
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.279
• Weighted residual factors for all reflections included in the refinement: 0.3122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No