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Information card for entry 7216927
Preview
| Coordinates | 7216927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 Cl N O |
|---|---|
| Calculated formula | C17 H16 Cl N O |
| SMILES | ClC1=Cc2ccccc2c2ccccc2C1NCCO |
| Title of publication | The conformational diastereomers of 5-substituted-5H-6-chlorodibenzo[a,c]cycloheptene |
| Authors of publication | Rashidi-Ranjbar, Parviz; Taghvaei-Ganjali, Saeed; Wang, Sue-Lein; Liao, Fen-Ling; Heydari, Ali |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2001 |
| Journal issue | 7 |
| Pages of publication | 1255 |
| a | 5.6162 ± 0.0004 Å |
| b | 13.3544 ± 0.001 Å |
| c | 18.6704 ± 0.0014 Å |
| α | 90° |
| β | 95.74° |
| γ | 90° |
| Cell volume | 1393.28 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1344 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216927.cif |
| 180500 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69. |
7216927.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7216927.cif |
| 118565 | 2014-06-30 | cif/ Adding structures of 7216927 via cif-deposit CGI script. |
7216927.cif |
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Users of the data should acknowledge the original authors of the
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