Information card for entry 2022197

Structure parameters

• Chemical name: (3<i>RS</i>,1'<i>SR</i>,2'<i>SR</i>,7a'<i>SR</i>)-2'-(4-Chlorophenyl)-1-hexyl-2''-sulfanylidene-5',6',7',7a'-tetrahydro-2'<i>H</i>-dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidine]-2,4''-dione
• Formula: C28 H30 Cl N3 O2 S2
• Calculated formula: C28 H30 Cl N3 O2 S2
• SMILES: N1(C(=O)[C@]2(c3ccccc13)[C@@H]([C@@]1([C@H]3N2CCC3)SC(=S)NC1=O)c1ccc(Cl)cc1)CCCCCC.N1(C(=O)[C@@]2(c3ccccc13)[C@H]([C@]1([C@@H]3N2CCC3)SC(=S)NC1=O)c1ccc(Cl)cc1)CCCCCC
• Title of publication: Regio- and stereospecific assembly of dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidines] from simple precursors using a one-pot procedure: synthesis, spectroscopic and structural characterization, and a proposed mechanism of formation
• Authors of publication: Romo, Pablo; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• a: 14.1669 ± 0.0005 Å
• b: 10.7145 ± 0.0003 Å
• c: 17.135 ± 0.0005 Å
• α: 90°
• β: 98.654 ± 0.001°
• γ: 90°
• Cell volume: 2571.33 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes