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Information card for entry 2223902
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| Coordinates | 2223902.cif |
|---|---|
| Structure factors | 2223902.hkl |
| Original IUCr paper | HTML |
| Common name | Steviamine |
|---|---|
| Chemical name | (1<i>R</i>,2<i>S</i>,3<i>R</i>,5<i>R</i>,8a<i>R</i>)-3-Hydroxymethyl-5- methyloctahydroindolizine-1,2-diol hydrobromide |
| Formula | C10 H20 Br N |
| Calculated formula | C10 H20 Br N O3 |
| SMILES | [Br-].O[C@H]1[C@@H](O)[C@H]([NH+]2[C@@H]1CCC[C@H]2C)CO |
| Title of publication | Steviamine, a new class of indolizidine alkaloid [(1<i>R</i>,2<i>S</i>,3<i>R</i>,5<i>R</i>,8a<i>R</i>)-3-hydroxymethyl-5-methyloctahydroindolizine-1,2-diol hydrobromide] |
| Authors of publication | Thompson, Amber L.; Michalik, Agnieszka; Nash, Robert J.; Wilson, Francis X.; van Well, Renate; Johnson, Peter; Fleet, George W. J.; Yu, Chu-Yi; Hu, Xiang-Guo; Cooper, Richard I.; Watkin, David J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2009 |
| Journal volume | 65 |
| Journal issue | 11 |
| Pages of publication | o2904 - o2905 |
| a | 8.4616 ± 0.0001 Å |
| b | 8.8762 ± 0.0001 Å |
| c | 15.827 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1188.72 ± 0.02 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 | 0.0291 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for all reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.0505 |
| Weighted residual factors for all reflections included in the refinement | 0.0522 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181160 (current) | 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 2/22/39. |
2223902.cif 2223902.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2223902.cif 2223902.hkl |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2223902.cif 2223902.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. | 2223902.cif 2223902.hkl |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2223902.cif 2223902.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2223902.cif 2223902.hkl |
| 26029 | 2011-09-17 | cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2223902.cif 2223902.hkl |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2223902.cif 2223902.hkl |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
2223902.cif 2223902.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. |
2223902.cif 2223902.hkl |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2223902.cif 2223902.hkl |
| 927 | 2009-12-10 | hkl/ Adding Fobs files for the most recent Acta Cryts. deposited coordinates. |
2223902.cif 2223902.hkl |
| 915 | 2009-12-07 | cif/2/ Adding CIFs from the Acta-Cryst-C-2009_11/ and Acta-Cryst-E-2009_11/ deposition. |
2223902.cif |
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Users of the data should acknowledge the original authors of the
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