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Information card for entry 2228598
Preview
| Coordinates | 2228598.cif |
|---|---|
| Structure factors | 2228598.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Ethyl 2-methyl 8-bromo-2-phenyl- 1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-2,3-dicarboxylate |
|---|---|
| Formula | C22 H22 Br N O5 |
| Calculated formula | C22 H22 Br N O5 |
| SMILES | CCOC(=O)[C@@H]1[C@H]2COc3c([C@@H]2N[C@@]1(C(=O)OC)c1ccccc1)cc(cc3)Br.CCOC(=O)[C@H]1[C@@H]2COc3c([C@H]2N[C@]1(C(=O)OC)c1ccccc1)cc(cc3)Br |
| Title of publication | 3-Ethyl 2-methyl 8-bromo-2-phenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-2,3-dicarboxylate |
| Authors of publication | He, Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3075 |
| a | 11.1046 ± 0.0008 Å |
| b | 11.1633 ± 0.0006 Å |
| c | 17.9779 ± 0.0009 Å |
| α | 90° |
| β | 107.856 ± 0.006° |
| γ | 90° |
| Cell volume | 2121.3 ± 0.2 Å3 |
| 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/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0855 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1313 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181206 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/85. |
2228598.cif 2228598.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228598.cif 2228598.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228598.cif 2228598.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. | 2228598.cif 2228598.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228598.cif 2228598.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228598.cif 2228598.hkl |
| 5803 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228592, 2228593, 2228594, 2228595, 2228596, 2228597, 2228598, 2228599, 2228600, 2228601 via cif-deposit CGI script. |
2228598.cif |
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