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Information card for entry 2231690
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| Coordinates | 2231690.cif |
|---|---|
| Structure factors | 2231690.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 1-benzyl-2,2-dioxo-4-phenyl-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate |
|---|---|
| Formula | C26 H31 N O6 S |
| Calculated formula | C26 H31 N O6 S |
| SMILES | CCOC(=O)[C@@H]1[C@@H](c2ccccc2)N2CCC[C@H]2[C@@](S1(=O)=O)(Cc1ccccc1)C(=O)OCC.CCOC(=O)[C@H]1[C@H](c2ccccc2)N2CCC[C@@H]2[C@](S1(=O)=O)(Cc1ccccc1)C(=O)OCC |
| Title of publication | Diethyl 1-benzyl-2,2-dioxo-4-phenyl-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate |
| Authors of publication | Chitradevi, A.; Athimoolam, S.; Bahadur, S. Asath; Indumathi, S.; Perumal, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2268 |
| a | 13.5232 ± 0.0009 Å |
| b | 16.8402 ± 0.0012 Å |
| c | 12.1789 ± 0.0009 Å |
| α | 90° |
| β | 116.568 ± 0.001° |
| γ | 90° |
| Cell volume | 2480.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231690.cif 2231690.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. |
2231690.cif 2231690.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231690.cif 2231690.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231690.cif 2231690.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. | 2231690.cif 2231690.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231690.cif 2231690.hkl |
| 27825 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231690 via cif-deposit CGI script. |
2231690.cif |
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Users of the data should acknowledge the original authors of the
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