Information card for entry 4037143

Structure parameters

• Common name: 1
• Formula: C22 H21 Cl3 F N O4
• Calculated formula: C22 H21 Cl3 F N O4
• SMILES: ClC(Cl)Cl.O[C@@H]1[C@]2(c3ccccc3N(C2=O)C)[C@@H](CC(=C1)c1ccc(F)cc1)CO.O
• 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: 6.7332 ± 0.0004 Å
• b: 13.7973 ± 0.0009 Å
• c: 12.349 ± 0.0008 Å
• α: 90°
• β: 98.601 ± 0.005°
• γ: 90°
• Cell volume: 1134.32 ± 0.13 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No