Information card for entry 1543894

Structure parameters

• Chemical name: cy-hybrid-P2
• Formula: C21 H14 N2 O2 S
• Calculated formula: C21 H14 N2 O2 S
• SMILES: s1c(nc2c1cccc2)c1c(O)c(ccc1)c1oc2c(n1)ccc(c2)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: 4.6897 ± 0.0007 Å
• b: 12.449 ± 0.003 Å
• c: 15.119 ± 0.004 Å
• α: 109.35 ± 0.02°
• β: 96.794 ± 0.016°
• γ: 99.101 ± 0.016°
• Cell volume: 808.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1509
• Residual factor for significantly intense reflections: 0.1127
• Weighted residual factors for significantly intense reflections: 0.2996
• Weighted residual factors for all reflections included in the refinement: 0.3289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No