Information card for entry 1551986

Structure parameters

• Formula: C27 H20 Cl N3 O
• Calculated formula: C27 H20 Cl N3 O
• SMILES: Clc1ccc(n2c(nnc2c2ccc(OC)cc2)c2ccc(c3ccccc3)cc2)cc1
• Title of publication: B(C6F5)3-Catalyzed Dehydrogenative Cyclization of N-Tosylhydrazones and Anilines via a Lewis Adduct: A Combined Experimental and Computational Investigations
• Authors of publication: Guru, Murali Mohan; De, Sriman; Dutta, Sayan; Koley, Debasis; Maji, Biplab
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.3302 ± 0.0003 Å
• b: 24.2725 ± 0.0008 Å
• c: 11.2388 ± 0.0005 Å
• α: 90°
• β: 108.153 ± 0.004°
• γ: 90°
• Cell volume: 2159.32 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0595
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No