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Information card for entry 1100675
Preview
| Coordinates | 1100675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5hthalid |
|---|---|
| Chemical name | 5'-Hydroxythalidomide |
| Formula | C13 H10 N2 O5 |
| Calculated formula | C13 H10 N2 O5 |
| SMILES | C1(=O)N(C(=O)c2ccccc12)[C@@H]1C(=O)NC(=O)[C@@H](C1)O.C1(=O)N(C(=O)c2ccccc12)[C@H]1C(=O)NC(=O)[C@H](C1)O |
| Title of publication | Crystal Structure of 5'-Hydroxythalidomide In Vivo Metabolite of Thalidomide in Humans |
| Authors of publication | Doi, Mitsunobu; Ijiri, Yoshio; Akagi, Masao; Uenishi, Miharu; Urata, Hidehito |
| Journal of publication | Analytical Sciences: X-ray Structure Analysis Online |
| Year of publication | 2003 |
| Journal volume | 19 |
| Pages of publication | x51 - x52 |
| a | 21.724 ± 0.0017 Å |
| b | 7.9633 ± 0.0006 Å |
| c | 13.6074 ± 0.0011 Å |
| α | 90° |
| β | 95.924 ± 0.001° |
| γ | 90° |
| Cell volume | 2341.4 ± 0.3 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0662 |
| Residual factor for significantly intense reflections | 0.0639 |
| Weighted residual factors for significantly intense reflections | 0.1432 |
| Weighted residual factors for all reflections included in the refinement | 0.1445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.248 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1100675.cif |
| 175155 | 2016-01-27 | cif/1/10/ (antanas@kurmis) Updating bibliography for entries 1100675, 1100676. |
1100675.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100675.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. |
1100675.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. |
1100675.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/' |
1100675.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100675.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. |
1100675.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) |
1100675.cif |
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Users of the data should acknowledge the original authors of the
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