Information card for entry 7227623

Structure parameters

• Formula: C27 H24 Cl N O3 S
• Calculated formula: C27 H24 Cl N O3 S
• SMILES: S(=O)(=O)(N1c2c(cccc2)C2=C(c3ccccc3)C(CC2(C1=O)C)(C)C)c1ccc(Cl)cc1
• Title of publication: Oxidative bicyclization of N-tethered 1,7-enynes toward polycyclic 3,4-dihydroquinolin-2(1H)-ones via site-selective decarboxylative C(sp3)–H functionalization
• Authors of publication: Li, Jie; Hao, Wen-Juan; Zhou, Peng; Zhu, Yi-Long; Wang, Shu-Liang; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 9693
• a: 8.2654 ± 0.0007 Å
• b: 11.9303 ± 0.0009 Å
• c: 12.0829 ± 0.0011 Å
• α: 89.065 ± 0.002°
• β: 89.854 ± 0.001°
• γ: 90.304 ± 0.001°
• Cell volume: 1191.3 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No