Information card for entry 1502469

Structure parameters

• Formula: C21 H20 N2 S
• Calculated formula: C21 H20 N2 S
• SMILES: c1ccccc1Sc1ccccc1C(=N\c1ccccc1)/N(C)C
• Title of publication: Insertion of arynes into thioureas: a new amidine synthesis.
• Authors of publication: Biswas, Kallolmay; Greaney, Michael F.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4946 - 4949
• a: 8.2196 ± 0.0002 Å
• b: 10.2119 ± 0.0003 Å
• c: 20.8765 ± 0.0005 Å
• α: 95.474 ± 0.002°
• β: 91.073 ± 0.002°
• γ: 98.682 ± 0.002°
• Cell volume: 1723.37 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0449
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No