Information card for entry 7117815

Structure parameters

• Formula: C27 H19 N3 O3
• Calculated formula: C27 H19 N3 O3
• SMILES: N1(c2c(cccc2)[C@]2(C1=O)C(=C(O[C@@]12C(=O)N(c2c1cccc2)C)c1ccccc1)C#N)C.N1(c2c(cccc2)[C@@]2(C1=O)C(=C(O[C@]12C(=O)N(c2c1cccc2)C)c1ccccc1)C#N)C
• Title of publication: P(NMe2)3-mediated reductive [1+4] annulation of isatins with enones: a facile synthesis of spirooxindole-dihydrofurans
• Authors of publication: Rong Zhou; Kai Zhang; Yusong Chen; Qiang Meng; Yiyi Liu; Ruifeng Li; Zhengjie He
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14663
• a: 21.917 ± 0.006 Å
• b: 9.529 ± 0.002 Å
• c: 23.123 ± 0.008 Å
• α: 90°
• β: 115.112 ± 0.004°
• γ: 90°
• Cell volume: 4373 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No