Information card for entry 2019846

Structure parameters

• Chemical name: Ethyl 1',5-dimethyl-2'',3-dioxo-3<i>H</i>-dispiro[benzo[<i>b</i>]thiophene-2,3'-pyrrolidine-2',3''-indoline]-4'-carboxylate
• Formula: C23 H22 N2 O4 S
• Calculated formula: C23 H22 N2 O4 S
• SMILES: CN1C[C@H](C(=O)OCC)[C@@]2(C(=O)c3cc(C)ccc3S2)[C@]21C(=O)Nc1ccccc21.CN1C[C@@H](C(=O)OCC)[C@]2(C(=O)c3cc(C)ccc3S2)[C@@]21C(=O)Nc1ccccc21
• Title of publication: Crystal structure of ethyl 1′,5-dimethyl-2′′,3-dioxo-3H-dispiro[benzo[b]thiophene-2,3′-pyrrolidine-2′,3′′-indoline]-4′-carboxylate
• Authors of publication: Raja, R.; Govindaraj, J.; Suresh, M.; Raghunathan, R.; SubbiahPandi, A.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o152
• a: 16.311 ± 0.005 Å
• b: 11.103 ± 0.005 Å
• c: 23.585 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.354 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4226 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes