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Information card for entry 2232567
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| Coordinates | 2232567.cif |
|---|---|
| Structure factors | 2232567.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>R</i>,6<i>S</i>,7<i>S</i>,8<i>S</i>,8a<i>S</i>)-6-Ethyl-7,8-dihydroxy- 4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium iodide |
|---|---|
| Formula | C11 H22 I N O2 |
| Calculated formula | C11 H22 I N O2 |
| SMILES | C1CC[C@H]2[C@@H]([C@H]([C@H](C[N@@+]12C)CC)O)O.[I-] |
| Title of publication | (4<i>R</i>,6<i>S</i>,7<i>S</i>,8<i>S</i>,8a<i>S</i>)-6-Ethyl-7,8-dihydroxy-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium iodide |
| Authors of publication | Vrábel, Viktor; Sivý, Július; Švorc, Ľubomír; Šafář, Peter; Žužiová, Jozefína |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3520 - o3521 |
| a | 8.18603 ± 0.00014 Å |
| b | 10.82977 ± 0.00014 Å |
| c | 8.19874 ± 0.00013 Å |
| α | 90° |
| β | 110.369 ± 0.0019° |
| γ | 90° |
| Cell volume | 681.39 ± 0.02 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0203 |
| Residual factor for significantly intense reflections | 0.0188 |
| Weighted residual factors for significantly intense reflections | 0.0488 |
| Weighted residual factors for all reflections included in the refinement | 0.0494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.913 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181247 (current) | 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 2/23/25. |
2232567.cif 2232567.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. |
2232567.cif 2232567.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232567.cif 2232567.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. | 2232567.cif 2232567.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232567.cif 2232567.hkl |
| 31440 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232567 via cif-deposit CGI script. |
2232567.cif |
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Users of the data should acknowledge the original authors of the
structural data.