Information card for entry 4037296

Structure parameters

• Formula: C18 H14 N2 O2 S
• Calculated formula: C18 H14 N2 O2 S
• SMILES: s1c2c(N(Cc3c2cccc3OC)C(=O)c2ncccc2)cc1
• Title of publication: Pd(II)-Catalyzed Bidentate Directing Group-Aided Chemoselective Acetoxylation of Remote ε-C(sp²)-H Bonds in Heteroaryl-Aryl-Based Biaryl Systems.
• Authors of publication: Naveen, ?; Rajkumar, Vadla; Babu, Srinivasarao Arulananda; Gopalakrishnan, Bojan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12197 - 12211
• a: 12.8743 ± 0.0016 Å
• b: 8.0021 ± 0.0007 Å
• c: 14.8751 ± 0.0015 Å
• α: 90°
• β: 100.11 ± 0.004°
• γ: 90°
• Cell volume: 1508.7 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0854
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No