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Information card for entry 4021664
Preview
| Coordinates | 4021664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H29 Cd Cl2 I2 N3 O4 S2 |
|---|---|
| Calculated formula | C36 H29 Cd Cl2 I2 N3 O4 S2 |
| SMILES | I[Cd]12([N]3=S(=O)(C=Cc4cccc([O]1Cc1[n]2c(ccc1)COc1cccc2C=CS(=Nc12)(=O)c1ccccc1)c34)c1ccccc1)I.ClCCl |
| Title of publication | New Chiral Benzothiazine Ligand and Its Use in the Synthesis of a Chiral Receptor |
| Authors of publication | Michael Harmata; Nathan L. Calkins; Russell G. Baughman; Charles L. Barnes |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 3650 - 3652 |
| a | 13.6913 ± 0.0018 Å |
| b | 15.254 ± 0.002 Å |
| c | 18.401 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3843.2 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0584 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178394 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/17. |
4021664.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4021664.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4021664.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021664.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021664.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. |
4021664.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021664.cif |
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