Information card for entry 1553450

Structure parameters

• Formula: C21 H13 N S
• Calculated formula: C21 H13 N S
• SMILES: s1c2nc3ccccc3c2c(c2c1cccc2)c1ccccc1
• Title of publication: Copper-catalyzed tandem arylation‒cyclization of 2-alkynylaryl isothiocyanates with diaryliodonium salts: an efficient synthesis of thiochromeno[2,3-b]indoles
• Authors of publication: Wen, Li-Rong; Shen, Qiang-Yu; Guo, Wei-Si; Li, Ming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 870
• a: 7.187 ± 0.003 Å
• b: 10.356 ± 0.004 Å
• c: 11.075 ± 0.004 Å
• α: 66.214 ± 0.01°
• β: 86.273 ± 0.017°
• γ: 89.284 ± 0.017°
• Cell volume: 752.6 ± 0.5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No