Information card for entry 7220673

Structure parameters

• Formula: C30 H28 N2 O5 S
• Calculated formula: C30 H28 N2 O5 S
• SMILES: S(=O)(=O)(N1C(=C[C@@]2(C(=O)N(C)c3ccccc23)[C@H]1C(=C)C(=O)OCC)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C(=C[C@]2(C(=O)N(C)c3ccccc23)[C@@H]1C(=C)C(=O)OCC)c1ccccc1)c1ccc(cc1)C
• 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: 13.2726 ± 0.0008 Å
• b: 14.2499 ± 0.0008 Å
• c: 13.8765 ± 0.0008 Å
• α: 90°
• β: 98.915 ± 0.001°
• γ: 90°
• Cell volume: 2592.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0811
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No