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Information card for entry 2207458
Preview
| Coordinates | 2207458.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | S-(-)-3-Chloro-1-(4-morpholino-5-nitro-1H-imidazol-1-yl)propan-2-ol |
|---|---|
| Formula | C10 H15 Cl N4 O4 |
| Calculated formula | C10 H15 Cl N4 O4 |
| SMILES | n1(cnc(c1N(=O)=O)N1CCOCC1)C[C@@H](CCl)O |
| Title of publication | (S)-(-)-3-Chloro-1-(4-morpholino-5-nitro-1H-imidazol-1-yl)propan-2-ol |
| Authors of publication | Gzella, Andrzej; Żwawiak, Justyna; Zaprutko, Lucjusz |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 12 |
| Pages of publication | o4232 - o4231 |
| a | 9.677 ± 0.002 Å |
| b | 5.291 ± 0.001 Å |
| c | 12.818 ± 0.003 Å |
| α | 90° |
| β | 106.45 ± 0.03° |
| γ | 90° |
| Cell volume | 629.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0569 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201973 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/20 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2207458.cif |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2207458.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2207458.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2207458.cif |
| 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. |
2207458.cif |
| 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. |
2207458.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2207458.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2207458.cif |
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Users of the data should acknowledge the original authors of the
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