Information card for entry 1555113

Structure parameters

• Formula: C33 H25 Cl N2 O5
• Calculated formula: C33 H25 Cl N2 O5
• SMILES: c1c(ccc2c1[C@]1(C(=O)N2CC)[C@@H]([C@H](C=C1C(=O)OCC)c1ccccc1)c1c(C#N)c(=O)oc2c1cccc2)Cl
• Title of publication: Asymmetric domino 1,6-addition/annulation reaction of 3-cyano-4-alkenyl-2H-chromen-2-ones with isatin-derived MBH carbonates: enantioselective synthesis of 3,3′-cyclopentenylspirooxindoles bearing 2H-chromen-2-ones
• Authors of publication: Wang, Zhen-Hua; Lei, Chuan-Wen; Zhang, Xia-Yan; You, Yong; Zhao, Jian-Qiang; Yuan, Wei-Cheng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3342
• a: 10.596 ± 0.0005 Å
• b: 11.6796 ± 0.0005 Å
• c: 12.6988 ± 0.0006 Å
• α: 69.855 ± 0.004°
• β: 70.549 ± 0.004°
• γ: 88.791 ± 0.004°
• Cell volume: 1383.42 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No