Information card for entry 1559619

Structure parameters

• Formula: C14 H11 N O2 S
• Calculated formula: C14 H11 N O2 S
• SMILES: c12ccccc1c1ccsc1c(C(=O)OCC)n2
• Title of publication: Metal-free tandem carbene N-H insertions and C-C bond cleavages.
• Authors of publication: Chen, Pu; Nan, Jiang; Hu, Yan; Kang, Yifan; Wang, Bo; Ma, Yangmin; Szostak, Michal
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 803 - 811
• a: 4.7962 ± 0.0004 Å
• b: 16.1392 ± 0.0014 Å
• c: 15.9437 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1234.15 ± 0.18 ų
• Cell temperature: 276 ± 2 K
• Ambient diffraction temperature: 276 ± 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: 0.2812
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No