Information card for entry 4034079

Structure parameters

• Formula: C35 H24 N4 O6 S
• Calculated formula: C35 H24 N4 O6 S
• SMILES: C1(=O)c2c(C(=O)N1[C@@H]1C(=O)N3[C@]4(C1)[C@@H](N(c1c4cccc1)S(=O)(=O)c1ccc(cc1)C)Oc1ccc4c(c31)nccc4)cccc2.C1(=O)c2c(C(=O)N1[C@H]1C(=O)N3[C@@]4(C1)[C@H](N(c1c4cccc1)S(=O)(=O)c1ccc(cc1)C)Oc1ccc4c(c31)nccc4)cccc2
• Title of publication: Selective Removal of Aminoquinoline Auxiliary by IBX Oxidation.
• Authors of publication: Zhang, Zhiguo; Li, Xiang; Song, Mengmeng; Wan, Yameng; Zheng, Dan; Zhang, Guisheng; Chen, Gong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 12792 - 12799
• a: 9.19 ± 0.0009 Å
• b: 10.8639 ± 0.0006 Å
• c: 17.9645 ± 0.0009 Å
• α: 72.864 ± 0.005°
• β: 76.772 ± 0.006°
• γ: 80.111 ± 0.006°
• Cell volume: 1657.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0911
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No