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Information card for entry 2101448
Preview
| Coordinates | 2101448.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C16 H16 Cl N O3 |
|---|---|
| Calculated formula | C16 H16 Cl N O3 |
| SMILES | Clc1ccc2c(c1)Nc1ccccc1OCCOCCO2 |
| Title of publication | Interesting conformational and substitutional disorder in the crystal structures of three homologous crowns |
| Authors of publication | Böcskei, Zs.; Simon, K.; Németh, V.; Ágai, B.; Toke, L. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 1 |
| Pages of publication | 194 - 200 |
| a | 13.922 ± 0.006 Å |
| b | 6.951 ± 0.003 Å |
| c | 30.173 ± 0.007 Å |
| α | 90° |
| β | 93.04 ± 0.03° |
| γ | 90° |
| Cell volume | 2915.8 ± 1.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.3347 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections | 0.342 |
| Weighted residual factors for significantly intense reflections | 0.1907 |
| Goodness-of-fit parameter for all reflections | 0.97 |
| Goodness-of-fit parameter for significantly intense reflections | 1.308 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2101448.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2101448.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. |
2101448.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2101448.cif |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2101448.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2101448.cif |
| 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). |
2101448.cif |
| 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. |
2101448.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. |
2101448.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. |
2101448.cif |
| 340 | 2008-04-05 | Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition. |
2101448.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. |
2101448.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.