Information card for entry 7220674

Structure parameters

• Formula: C41 H49 Br Cl2 N2 O5 S
• Calculated formula: C41 H49 Br Cl2 N2 O5 S
• SMILES: Brc1ccc(C2N(S(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)[C@H]([C@]3(c4c(N(C3=O)C)cccc4)C=2)C(=C)C(=O)OC(C)(C)C)cc1.ClCCl.Brc1ccc(C2N(S(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)[C@@H]([C@@]3(c4c(N(C3=O)C)cccc4)C=2)C(=C)C(=O)OC(C)(C)C)cc1.ClCCl
• Title of publication: Regio- and diastereoselective construction of 1′,2′-(dihydrospiro[indoline-3,3′-pyrrol]-2′-yl)acrylates through phosphine-catalyzed [4 + 1] annulation of Morita‒Baylis‒Hillman carbonates with oxindole-derived α,β-unsaturated imines
• Authors of publication: Lei, Yu; Zhang, Xiao-Nan; Yang, Xue-Yan; Xu, Qin; Shi, Min
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 61
• Pages of publication: 49657
• a: 29.462 ± 0.004 Å
• b: 12.7234 ± 0.0015 Å
• c: 11.2553 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4219.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1462
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No