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Information card for entry 2234773
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| Coordinates | 2234773.cif |
|---|---|
| Structure factors | 2234773.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl (<i>E</i>)-3-[1'-ethyl-2-oxo-4'-(phenylsulfonyl)-2<i>H</i>- spiro[acenaphthylene-1,2'-pyrrolidine]-3'-yl]acrylate |
|---|---|
| Formula | C28 H27 N O5 S |
| Calculated formula | C28 H27 N O5 S |
| SMILES | c1ccc2c3c1C(=O)[C@]1(c3ccc2)[C@@H]([C@H](CN1CC)S(=O)(=O)c1ccccc1)/C=C/C(=O)OCC.c1ccc2c3c1C(=O)[C@@]1(c3ccc2)[C@H]([C@@H](CN1CC)S(=O)(=O)c1ccccc1)/C=C/C(=O)OCC |
| Title of publication | Ethyl (<i>E</i>)-3-[1'-ethyl-2-oxo-4'-(phenylsulfonyl)-2<i>H</i>-spiro[acenaphthylene-1,2'-pyrrolidine]-3'-yl]acrylate |
| Authors of publication | Sankar, Ulaganathan; Uma, R.; Sundaramoorthy, S.; Velmurugan, D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1401 |
| a | 11.1917 ± 0.0008 Å |
| b | 11.7778 ± 0.0009 Å |
| c | 12.1511 ± 0.0009 Å |
| α | 93.572 ± 0.003° |
| β | 115.911 ± 0.003° |
| γ | 114.134 ± 0.003° |
| Cell volume | 1256.82 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| 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 |
|---|---|---|---|
| 181269 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/47. |
2234773.cif 2234773.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234773.cif 2234773.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234773.cif 2234773.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234773.cif 2234773.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234773.cif 2234773.hkl |
| 60273 | 2012-06-14 | cif/ Adding structures of 2234773 via cif-deposit CGI script. |
2234773.cif |
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Users of the data should acknowledge the original authors of the
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