Information card for entry 1551379

Structure parameters

• Formula: C18 H17 N3 S
• Calculated formula: C18 H17 N3 S
• SMILES: s1c(/C(=C2\N=C(NC(C)(C)C)c3ccccc23)C#N)ccc1
• Title of publication: Assembly of 1H-Isoindole Derivatives by Selective Carbon-Nitrogen Triple Bond Activation: Access to Aggregation-Induced Emission Fluorophores for Lipid Droplets Imaging
• Authors of publication: Jiang, Huanfeng; He, Dandan; Zhuang, Zeyan; Wang, Xu; Li, Jiawei; Li, Jianxiao; Wu, Wanqing; Zhao, Zujin; Tang, Ben Zhong
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.306 ± 0.003 Å
• b: 18.404 ± 0.008 Å
• c: 23.763 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3195 ± 2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No