Information card for entry 2019855

Structure parameters

• Common name: Ethyl 5''-fluoro-2'',3-dioxo-1'',2',2'',5',6',7',8',8'a-\ octahydro-3<i>H</i>-dispiro[1-benzothiophene-2,1'-indolizine-3',3''-\ indole]-2'-carboxylate
• Chemical name: Ethyl 5''-fluoro-2'',3-dioxo-6',7',8',8a'-tetrahydro-\ 2'<i>H</i>,3<i>H</i>,5'<i>H</i>-dispiro[benzo[<i>b</i>]thiophene-2,1'-\ indolizine-3',3''-indoline]-2'-carboxylate
• Formula: C25 H23 F N2 O4 S
• Calculated formula: C25 H23 F N2 O4 S
• SMILES: S1[C@@]2([C@H](C(=O)OCC)[C@]3(N4CCCC[C@@H]24)c2cc(F)ccc2NC3=O)C(=O)c2ccccc12.S1[C@]2([C@@H](C(=O)OCC)[C@@]3(N4CCCC[C@H]24)c2cc(F)ccc2NC3=O)C(=O)c2ccccc12
• Title of publication: Crystal structure of ethyl 5′′-fluoro-2′′,3-dioxo-6′,7′,8′,8a'-tetrahydro-2′H,3H,5′H-dispiro[benzo[b]thiophene-2,1′-indolizine-3′,3′′-indoline]-2′-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: o156
• a: 13.877 ± 0.002 Å
• b: 11.8999 ± 0.0019 Å
• c: 15.426 ± 0.004 Å
• α: 90°
• β: 116.463 ± 0.004°
• γ: 90°
• Cell volume: 2280.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes