Information card for entry 7158211

Structure parameters

• Chemical name: (2R,3'R,4'S)-3'-(3,4-dimethoxyphenyl)-1''-phenyl-5'-thioxodispiro[indene-2,2'-pyrrolidine-4',3''-pyrrolidine]-1,4'',5''(3H)-trione
• Formula: C29 H24 N2 O5 S
• Calculated formula: C29 H24 N2 O5 S
• SMILES: S=C1N[C@@]2([C@H](c3cc(OC)c(OC)cc3)[C@@]31C(=O)C(=O)N(c1ccccc1)C3)Cc1c(C2=O)cccc1
• Title of publication: Squaramide-catalysed asymmetric Michael addition/cyclization cascade reaction of 4-arylmethylidene-2,3-dioxopyrrolidines with 2-isothiocyanato-1-indanones.
• Authors of publication: Hou, Xi-Qiang; Wen, Jiang-Bo; Yan, Li; Du, Da-Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 33
• Pages of publication: 7181 - 7185
• a: 11.359 ± 0.003 Å
• b: 12.15 ± 0.003 Å
• c: 19.406 ± 0.005 Å
• α: 90°
• β: 94.359 ± 0.007°
• γ: 90°
• Cell volume: 2670.5 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No