Information card for entry 7155706

Structure parameters

• Common name: Indole-C3-thio pyridine derivative1
• Chemical name: Indole-C3-thio pyridine derivative1
• Formula: C23 H20 N2 S
• Calculated formula: C23 H20 N2 S
• SMILES: S(c1ncc2c(c1)CCC2)c1c2c(n(Cc3ccccc3)c1)cccc2
• Title of publication: Synthesis of 3-(2-Thiopyridiyl)indoles via Ruthenium Catalyzed [2+2+2] Cycloaddition of Diynes and 3-Thiocyanatoindoles
• Authors of publication: Chowdhury, Hrishikesh; Goswami, Avijit
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 14.207 ± 0.005 Å
• b: 5.497 ± 0.005 Å
• c: 24.708 ± 0.005 Å
• α: 90 ± 0.005°
• β: 106.065 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1854.2 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2434
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No