Information card for entry 7157799

Structure parameters

• Formula: C22 H21 N O2 S2
• Calculated formula: C22 H21 N O2 S2
• SMILES: S(=O)(=O)(/N=C(/SCc1ccccc1)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: A facile access to <i>N</i>-sulfonylthioimidates and their use for the transformation to 3,4-dihydroquinazolines.
• Authors of publication: Wu, Jia-Yu; Liao, Wei-Jr; Lin, Xiu-Yi; Liang, Chien-Fu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 43
• Pages of publication: 8881 - 8885
• a: 8.0525 ± 0.0005 Å
• b: 15.8806 ± 0.001 Å
• c: 15.2504 ± 0.001 Å
• α: 90°
• β: 94.189 ± 0.002°
• γ: 90°
• Cell volume: 1945 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No