Information card for entry 4037142

Structure parameters

• Formula: C27 H20 Br N O3
• Calculated formula: C27 H20 Br N O3
• SMILES: Brc1ccc(C2=CC(=O)[C@@]3([C@@H](C2)C(=O)c2ccccc2)c2ccccc2N(C3=O)C)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: 10.3634 ± 0.0003 Å
• b: 7.8244 ± 0.0002 Å
• c: 13.9755 ± 0.0004 Å
• α: 90°
• β: 110.811 ± 0.001°
• γ: 90°
• Cell volume: 1059.3 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No