Information card for entry 7244962

Structure parameters

• Formula: C19 H13 F3 N2 O S
• Calculated formula: C19 H13 F3 N2 O S
• SMILES: S(/C=C/1c2c(N(C(=O)C(F)(F)F)Cc3c1cc(cc3)C)cccc2)C#N
• Title of publication: Photoinduced cascade cyclization of alkynes with NH4SCN: access to SCN-containing dibenzazepines or dioxodibenzothiazepines
• Authors of publication: Chen, Shiliu; Yan, Qinqin; Fan, Jie; Gao, Yongjun; Yang, Xiulong; Li, Lijun; Liu, Zhongquan; Li, Zejiang
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 12
• Pages of publication: 4742 - 4747
• a: 8.5655 ± 0.0003 Å
• b: 25.6875 ± 0.0012 Å
• c: 7.7171 ± 0.0003 Å
• α: 90°
• β: 99.014 ± 0.001°
• γ: 90°
• Cell volume: 1677 ± 0.12 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• 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: 0.0929
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No