Information card for entry 1554546

Structure parameters

• Formula: C24 H19 Br N2 O
• Calculated formula: C24 H19 Br N2 O
• SMILES: Brc1ccc(CC2(c3c4ccccc4n(C)c3)C(=O)Nc3c2cccc3)cc1
• 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: 13.0718 ± 0.0011 Å
• b: 15.5471 ± 0.0013 Å
• c: 10.5005 ± 0.0009 Å
• α: 90°
• β: 113.181 ± 0.001°
• γ: 90°
• Cell volume: 1961.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No