Information card for entry 1554548

Structure parameters

• Formula: C16 H14 Cl N O2
• Calculated formula: C16 H14 Cl N O2
• SMILES: Clc1c(C[C@@]2(OC)c3ccccc3NC2=O)cccc1
• 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: 9.5976 ± 0.0009 Å
• b: 10.3316 ± 0.0009 Å
• c: 13.9249 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1380.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No