Information card for entry 1543269

Structure parameters

• Formula: C23 H16 Br N O2
• Calculated formula: C23 H16 Br N O2
• SMILES: Brc1cc2c(cc1)N(C(=O)C2(C#Cc1ccccc1)O)Cc1ccccc1
• Title of publication: Enantioselective Synthesis of 3-Alkynyl-3-hydroxyindolin-2-ones by Copper-Catalyzed Asymmetric Addition of Terminal Alkynes to Isatins.
• Authors of publication: Xu, Ning; Gu, Da-Wei; Zi, Jing; Wu, Xin-Yan; Guo, Xun-Xiang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 2439 - 2442
• a: 17.9232 ± 0.0008 Å
• b: 12.4144 ± 0.0005 Å
• c: 19.2095 ± 0.0008 Å
• α: 90°
• β: 116.795 ± 0.001°
• γ: 90°
• Cell volume: 3815.3 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No