Information card for entry 1551251

Structure parameters

• Formula: C16 H14 N2 O S
• Calculated formula: C16 H14 N2 O S
• SMILES: s1c(nc2c1cccc2)C(=O)NCc1cc(ccc1)C
• Title of publication: S8-Catalyzed Triple Cleavage of Bromodifluoro Compounds for the Assembly of N-containing Heterocycles
• Authors of publication: Deng, Shuilin; Chen, Haohua; Ma, Xingxing; Zhou, Yao; Yang, Kai; Lan, Yu; Song, Qiuling
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.4561 ± 0.0008 Å
• b: 18.2584 ± 0.0011 Å
• c: 9.6555 ± 0.0007 Å
• α: 90°
• β: 99.111 ± 0.007°
• γ: 90°
• Cell volume: 1472 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0694
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No