Information card for entry 7227622

Structure parameters

• Formula: C33 H27 N O5 S
• Calculated formula: C33 H27 N O5 S
• SMILES: N1(S(=O)(=O)c2ccc(cc2)C)C(=O)[C@]2(C(=C([C@@]3(Oc4c(OC3)cccc4)C2)c2ccccc2)c2c1cccc2)C.N1(S(=O)(=O)c2ccc(cc2)C)C(=O)[C@@]2(C(=C([C@]3(Oc4c(OC3)cccc4)C2)c2ccccc2)c2c1cccc2)C
• 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: 8.3676 ± 0.0008 Å
• b: 17.9504 ± 0.0016 Å
• c: 18.8093 ± 0.0018 Å
• α: 90°
• β: 97.692 ± 0.002°
• γ: 90°
• Cell volume: 2799.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1438
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No