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Information card for entry 2000169
Preview
| Coordinates | 2000169.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one |
|---|---|
| Formula | C18 H25 N O3 |
| Calculated formula | C18 H25 N O3 |
| SMILES | CC(C[C@H]1C(=O)O[C@@H](N1C(c1ccccc1)=O)C(C)(C)C)C |
| Title of publication | <i>trans</i>-3-Benzoyl-2-<i>tert</i>-butyl-4-isobutyl-1,3-oxazolidin-5-one |
| Authors of publication | Willis, Anthony C.; Beckwith, Athelstan L. J.; Tozer, Matthew J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1991 |
| Journal volume | 47 |
| Journal issue | 11 |
| Pages of publication | 2276 - 2277 |
| a | 5.959 ± 0.001 Å |
| b | 14.956 ± 0.001 Å |
| c | 19.737 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1759 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for all reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.042 |
| Goodness-of-fit parameter for all reflections | 1.462 |
| Goodness-of-fit parameter for significantly intense reflections | 1.515 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199444 (current) | 2017-08-02 | cif/2/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 2000169, 2000448, 2001461, 2001714, 2001784, 2001889, 2001981, 2004978, 2007881, 2010079. |
2000169.cif |
| 176428 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
2000169.cif |
| 175031 | 2016-01-25 | cif/2/00/01/ (antanas@echidna.ibt.lt) Adding _atom_site_aniso_type_symbol and _atom_site_type_symbol data items for entry 2000169. |
2000169.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
2000169.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2000169.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2000169.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. |
2000169.cif |
| 665 | 2009-04-21 | Redepositing COD files reprocessed in the Acta-Cryst-C-1991-1993-redeposition/ directory. Although all structures were present in COD already, this redeposition enhances and improves the deposited files in several aspects: 1) full bibliographies, with diacrytic marks, are added from the IUCr BibTeX files; 2) chemical formula information is checked and fixed were necessary; 3) symmetry operators were checked for syntactic correctness, fixed were necessary, and spacegroup information was derived from these operators whenever possible; the original spacegroup was checked against the determined spacegroup and the differences were marked if present; 4) missing cell constants were restored, 5) at least in one entry, corrent coordinates were restored, 6) in entries where problems were detected, _code_depositor_comments and _cod_error_... tags were added, 7) information necessary to generate Acta Cryst. paper back-links was added, and the comment header agreed with IUCr was inserted. |
2000169.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
2000169.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2000169.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2000169.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
2000169.cif |
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Users of the data should acknowledge the original authors of the
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