Information card for entry 4037144

Structure parameters

• Formula: C22 H18 Br N O4
• Calculated formula: C22 H18 Br N O4
• SMILES: Brc1ccc(C2=CC(=O)[C@]3(c4c(cccc4)N(C)C3=O)[C@@H](C2)C(=O)OC)cc1.Brc1ccc(C2=CC(=O)[C@@]3(c4c(cccc4)N(C)C3=O)[C@H](C2)C(=O)OC)cc1
• Title of publication: N-Heterocyclic Carbene Catalytic [4 + 2] Cyclization of 3-Alkylenyloxindoles with Enals: γ-Carbon Activation for Enantioselective Assembly of Spirocarbocyclic Oxindoles.
• Authors of publication: Yao, Hong; Zhou, Yu; Chen, Xia; Zhang, Pengfei; Xu, Jinyi; Liu, Hong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 8888 - 8899
• a: 6.3639 ± 0.0002 Å
• b: 8.9633 ± 0.0002 Å
• c: 17.8417 ± 0.0005 Å
• α: 78.27 ± 0.001°
• β: 81.768 ± 0.001°
• γ: 71.215 ± 0.001°
• Cell volume: 940.07 ± 0.05 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0355
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No