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Information card for entry 2233821
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| Coordinates | 2233821.cif |
|---|---|
| Structure factors | 2233821.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (1<i>S</i>,2<i>R</i>,6<i>R</i>,7a<i>S</i>)-1,2,6-Trihydroxyhexahydro- 1<i>H</i>-pyrrolizin-3-one |
|---|---|
| Formula | C7 H11 N O4 |
| Calculated formula | C7 H11 N O4 |
| SMILES | O[C@H]1C(=O)N2C[C@H](O)C[C@H]2[C@@H]1O |
| Title of publication | (1<i>S</i>,2<i>R</i>,6<i>R</i>,7a<i>S</i>)-1,2,6-Trihydroxyhexahydro-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 | 3 |
| Pages of publication | o586 |
| a | 4.6983 ± 0.0003 Å |
| b | 14.5424 ± 0.001 Å |
| c | 5.5271 ± 0.0004 Å |
| α | 90° |
| β | 99.663 ± 0.003° |
| γ | 90° |
| Cell volume | 372.28 ± 0.04 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 | 0.0294 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0728 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2233821.cif 2233821.hkl |
| 181260 | 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 2/23/38. |
2233821.cif 2233821.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. |
2233821.cif 2233821.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233821.cif 2233821.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. | 2233821.cif 2233821.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233821.cif 2233821.hkl |
| 51073 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233821 via cif-deposit CGI script. |
2233821.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.