Information card for entry 1543893

Structure parameters

• Common name: chenying
• Chemical name: cy-P3-NHAc-thiazole
• Formula: C15 H12 N2 O2 S
• Calculated formula: C15 H12 N2 O2 S
• SMILES: s1c2ccccc2nc1c1ccccc1ONC(=O)C
• Title of publication: Unified synthesis of mono/bis-arylated phenols via Rh(III)-catalyzed dehydrogenative coupling.
• Authors of publication: Wu, Qian; Chen, Ying; Yan, Dingyuan; Zhang, Muyue; Lu, Yi; Sun, Wei-Yin; Zhao, Jing
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 169 - 173
• a: 4.7941 ± 0.0007 Å
• b: 15.333 ± 0.002 Å
• c: 17.698 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1300.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No