Information card for entry 1553636

Structure parameters

• Chemical name: (2'R,3'R,4'R)-4'-benzoyl-1-methyl-3'-phenyl-5'-thioxospiro[indoline-3,2'-pyrrolidin]-2-one
• Formula: C25 H20 N2 O2 S
• Calculated formula: C25 H20 N2 O2 S
• SMILES: S=C1N[C@@]2(c3c(N(C2=O)C)cccc3)[C@H]([C@@H]1C(=O)c1ccccc1)c1ccccc1
• Title of publication: Squaramide-catalyzed asymmetric Michael/cyclization cascade reaction of 3-isothiocyanato oxindoles with chalcones for synthesis of pyrrolidinyl spirooxindoles
• Authors of publication: Lin, Ye; Liu, Lei; Du, Da-Ming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1229
• a: 7.7445 ± 0.0012 Å
• b: 13.971 ± 0.002 Å
• c: 19.15 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2072 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No