Information card for entry 7158898

Structure parameters

• Formula: C25 H18 Cl N O3 S
• Calculated formula: C25 H18 Cl N O3 S
• SMILES: S(=O)(=O)(N1/C(c2c3c1cccc3ccc2)=C\c1ccc(Cl)cc1)c1ccc(OC)cc1
• Title of publication: Copper-Catalyzed Construction of (Z)-Benzo[cd]indoles: Stereoselective Intramolecular trans-Addition and SN-Ar Reaction
• Authors of publication: Wang, Xinyue; Zeng, Heyang; Zhang, Wenli; Guo, Haiyang; Jin, Tao; Shi, Senlei; Jin, Xiaoyuan; Qu, Na; Liu, Li; Zhang, Lianpeng
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 10.342 ± 0.0006 Å
• b: 20.8081 ± 0.0013 Å
• c: 10.0336 ± 0.0006 Å
• α: 90°
• β: 93.121 ± 0.005°
• γ: 90°
• Cell volume: 2156 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1018
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0375
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No