Information card for entry 4036412

Structure parameters

• Formula: C20 H17 Cl O3
• Calculated formula: C20 H17 Cl O3
• SMILES: Clc1ccc(cc1)C(=O)C[C@@H](c1ccccc1)[C@]1(OC(=O)C=C1)C.Clc1ccc(cc1)C(=O)C[C@H](c1ccccc1)[C@@]1(OC(=O)C=C1)C
• Title of publication: N-Heterocyclic Carbene-Catalyzed Diastereoselective Vinylogous Michael Addition Reaction of γ-Substituted Deconjugated Butenolides.
• Authors of publication: Guo, Hao; Xing, Fen; Du, Guang-Fen; Huang, Kuo-Wei; Dai, Bin; He, Lin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12606 - 12613
• a: 11.075 ± 0.002 Å
• b: 10.596 ± 0.002 Å
• c: 17.27 ± 0.006 Å
• α: 90°
• β: 122.43 ± 0.02°
• γ: 90°
• Cell volume: 1710.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1973
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No