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Information card for entry 2019855
Preview
| Coordinates | 2019855.cif |
|---|---|
| Structure factors | 2019855.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019855.cif 2019855.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019855.cif 2019855.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019855.cif 2019855.hkl |
| 131563 | 2015-02-08 | cif/ hkl/ Adding structures of 2019855 via cif-deposit CGI script. |
2019855.cif 2019855.hkl |
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Users of the data should acknowledge the original authors of the
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