Information card for entry 1502593

Structure parameters

• Formula: C16 H12 N2 O3 S
• Calculated formula: C16 H12 N2 O3 S
• SMILES: S=C1N(C(=O)[C@]1(c1ccccc1)C)c1ccc(N(=O)=O)cc1
• Title of publication: NHC-catalyzed enantioselective [2 + 2] and [2 + 2 + 2] cycloadditions of ketenes with isothiocyanates.
• Authors of publication: Wang, Xiao-Na; Shen, Li-Tao; Ye, Song
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6382 - 6385
• a: 8.327 ± 0.002 Å
• b: 11.225 ± 0.003 Å
• c: 16.443 ± 0.005 Å
• α: 108.255 ± 0.005°
• β: 96.36 ± 0.005°
• γ: 91.162 ± 0.003°
• Cell volume: 1448.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No