Information card for entry 1554550

Structure parameters

• Formula: C19 H19 Cl2 N O4
• Calculated formula: C19 H19 Cl2 N O4
• SMILES: Clc1ccc(C[C@]2(OC[C@@H](CO)O)C(=O)N(C)c3c2cccc3)c(Cl)c1.Clc1ccc(C[C@@]2(OC[C@H](CO)O)C(=O)N(C)c3c2cccc3)c(Cl)c1
• Title of publication: Thermal-mediated catalyst-free heterolytic cleavage of 3-halooxindoles: rapid access to 3-functionalized-2-oxindoles
• Authors of publication: Liu, Xiong-Li; Yue, Jing; Chen, Shuang; Liu, Huan-Huan; Yang, Kai-Mo; Feng, Ting-Ting; Zhou, Ying
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 256
• a: 33.58 ± 0.005 Å
• b: 13.96 ± 0.002 Å
• c: 8.0737 ± 0.0013 Å
• α: 90°
• β: 100.506 ± 0.003°
• γ: 90°
• Cell volume: 3721.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.257
• Weighted residual factors for all reflections included in the refinement: 0.2749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No