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Information card for entry 2225639
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| Coordinates | 2225639.cif |
|---|---|
| Structure factors | 2225639.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (1<i>R</i>,2<i>R</i>,3<i>S</i>,6a<i>S</i>,7<i>R</i>,8<i>R</i>, 9<i>S</i>,12a<i>S</i>)-1,2,3,7,8,9-Hexahydroxyperhydrodipyrido[1,2- <i>a</i>:1',2'-<i>d</i>]pyrazine-6,12-dione |
|---|---|
| Formula | C12 H18 N2 O8 |
| Calculated formula | C12 H18 N2 O8 |
| SMILES | O=C1N2[C@@H]([C@@H](O)[C@H](O)[C@H](C2)O)C(=O)N2[C@H]1[C@@H](O)[C@H](O)[C@H](C2)O |
| Title of publication | (1<i>R</i>,2<i>R</i>,3<i>S</i>,6a<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,12a<i>S</i>)-1,2,3,7,8,9-Hexahydroxyperhydrodipyrido[1,2-<i>a</i>:1',2'-<i>d</i>]pyrazine-6,12-dione |
| Authors of publication | Jenkinson, S. F.; Best, D.; Wilson, F. X.; Fleet, G. W. J.; Watkin, D. J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o853 |
| a | 7.8711 ± 0.0002 Å |
| b | 8.1526 ± 0.0002 Å |
| c | 19.5783 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1256.34 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0566 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for all reflections | 0.1012 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9255 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2225639.cif 2225639.hkl |
| 181177 | 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 2/22/56. |
2225639.cif 2225639.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. |
2225639.cif 2225639.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225639.cif 2225639.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. | 2225639.cif 2225639.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225639.cif 2225639.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2225639.cif 2225639.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225639.cif 2225639.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225639.cif |
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