Information card for entry 7117814

Structure parameters

• Formula: C31 H22 Br N O3
• Calculated formula: C31 H22 Br N O3
• SMILES: Brc1cc2N(C(=O)[C@@]3(OC(=C([C@@H]3c3ccccc3)C(=O)c3ccccc3)c3ccccc3)c2cc1)C.Brc1cc2N(C(=O)[C@]3(OC(=C([C@H]3c3ccccc3)C(=O)c3ccccc3)c3ccccc3)c2cc1)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: 15.016 ± 0.003 Å
• b: 11.906 ± 0.002 Å
• c: 15.221 ± 0.003 Å
• α: 90°
• β: 100.25 ± 0.03°
• γ: 90°
• Cell volume: 2677.8 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No