Information card for entry 1561173

Structure parameters

• Formula: C36 H25 N O S
• Calculated formula: C36 H25 N O S
• SMILES: S1c2nc(c(c3c2c(C(=C1c1ccccc1)c1ccccc1)ccc3OC)c1ccccc1)c1ccccc1
• 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: 13.577 ± 0.0004 Å
• b: 9.7186 ± 0.0003 Å
• c: 21.3735 ± 0.0008 Å
• α: 90°
• β: 102.957 ± 0.001°
• γ: 90°
• Cell volume: 2748.41 ± 0.16 ų
• Cell temperature: 296 ± 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: 0.1166
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.2153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No