Information card for entry 7155707

Structure parameters

• Common name: Indole-C3-thio cyanide
• Chemical name: Indole-C3-thio cyanide
• Formula: C17 H14 N2 O S
• Calculated formula: C17 H14 N2 O S
• SMILES: S(c1c2cc(OC)ccc2n(Cc2ccccc2)c1)C#N
• 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: 10.825 ± 0.005 Å
• b: 8.969 ± 0.005 Å
• c: 15.96 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.245 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1519.8 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0676
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No