Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234750
Preview
| Coordinates | 2234750.cif |
|---|---|
| Structure factors | 2234750.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1<i>S</i>,2<i>E</i>,6<i>R</i>,7a<i>R</i>)-1,6-Dihydroxy-2- (4-nitrobenzylidene)-2,3,5,6,7,7a-hexahydro-1<i>H</i>-pyrrolizin-3-one |
|---|---|
| Formula | C14 H14 N2 O5 |
| Calculated formula | C14 H14 N2 O5 |
| SMILES | O=N(=O)c1ccc(/C=C2/C(=O)N3C[C@H](O)C[C@@H]3[C@H]2O)cc1 |
| Title of publication | (1<i>S</i>,2<i>E</i>,6<i>R</i>,7a<i>R</i>)-1,6-Dihydroxy-2-(4-nitrobenzylidene)-2,3,5,6,7,7a-hexahydro-1<i>H</i>-pyrrolizin-3-one |
| Authors of publication | Oliveira, F. L.; Freire, K. R. L.; Aparicio, R.; Coelho, F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1570 - o1571 |
| a | 6.8289 ± 0.0006 Å |
| b | 7.0433 ± 0.0006 Å |
| c | 26.618 ± 0.003 Å |
| α | 90° |
| β | 92.335 ± 0.004° |
| γ | 90° |
| Cell volume | 1279.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0255 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections included in the refinement | 0.0673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2234750.cif 2234750.hkl |
| 181269 | 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. |
2234750.cif 2234750.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. |
2234750.cif 2234750.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234750.cif 2234750.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. | 2234750.cif 2234750.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234750.cif 2234750.hkl |
| 60249 | 2012-06-14 | cif/ Adding structures of 2234750 via cif-deposit CGI script. |
2234750.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.