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Information card for entry 2234751
Preview
| Coordinates | 2234751.cif |
|---|---|
| Structure factors | 2234751.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (1<i>S</i>,2<i>E</i>,6<i>R</i>,7a<i>R</i>)-2-Benzylidene-1,6-dihydroxy- 2,3,5,6,7,7a-hexahydro-1<i>H</i>-pyrrolizin-3-one |
|---|---|
| Formula | C14 H15 N O3 |
| Calculated formula | C14 H15 N O3 |
| SMILES | O[C@H]1CN2C(=O)/C(=C/c3ccccc3)[C@H](O)[C@H]2C1 |
| Title of publication | (1<i>S</i>,2<i>E</i>,6<i>R</i>,7a<i>R</i>)-2-Benzylidene-1,6-dihydroxy-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 | o1572 |
| a | 6.5007 ± 0.0003 Å |
| b | 13.6783 ± 0.0007 Å |
| c | 13.8382 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1230.47 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
2234751.cif 2234751.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234751.cif 2234751.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. |
2234751.cif 2234751.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. |
2234751.cif 2234751.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234751.cif 2234751.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. | 2234751.cif 2234751.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234751.cif 2234751.hkl |
| 60250 | 2012-06-14 | cif/ Adding structures of 2234751 via cif-deposit CGI script. |
2234751.cif |
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Users of the data should acknowledge the original authors of the
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