Information card for entry 1502468

Structure parameters

• Formula: C17 H18 N2 O2 S
• Calculated formula: C17 H18 N2 O2 S
• SMILES: S(c1ccccc1)/C(=N\c1ccc(C(=O)OC)cc1)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: 7.6533 ± 0.0007 Å
• b: 9.2536 ± 0.0007 Å
• c: 12.3889 ± 0.0006 Å
• α: 88.167 ± 0.005°
• β: 78.383 ± 0.006°
• γ: 70.917 ± 0.007°
• Cell volume: 811.64 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9508
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No