Information card for entry 4030449

Structure parameters

• Formula: C19 H17 N O4 S
• Calculated formula: C19 H17 N O4 S
• SMILES: N(=O)(=O)c1ccc(SC(=C\C(=O)OCC)\C=C\c2ccccc2)cc1
• Title of publication: Dehydrative Thiolation of Allenols: Indium vs Gold Catalysis.
• Authors of publication: Webster, S.; Young, P. C.; Barker, G.; Rosair, G. M.; Lee, A.-L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1703 - 1718
• a: 9.6997 ± 0.0007 Å
• b: 9.9793 ± 0.0006 Å
• c: 10.2055 ± 0.0007 Å
• α: 66.838 ± 0.004°
• β: 73.565 ± 0.004°
• γ: 80.221 ± 0.004°
• Cell volume: 869.2 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0734
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No