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Information card for entry 7115204
Preview
| Coordinates | 7115204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H28 N2 O3 S |
|---|---|
| Calculated formula | C31 H28 N2 O3 S |
| SMILES | S(C(=O)N(C)Cc1ccccc1)[C@]1(C(=O)N(c2ccccc2)[C@@H]1c1ccc(OC)cc1)c1ccccc1.S(C(=O)N(C)Cc1ccccc1)[C@@]1(C(=O)N(c2ccccc2)[C@H]1c1ccc(OC)cc1)c1ccccc1 |
| Title of publication | Unexpected formation of β-lactams and penem isosteres from mesoionics: sequential ring-opening–rearrangement of [3 + 2] cycloadducts |
| Authors of publication | Avalos, Martín; Babiano, Reyes; Cintas, Pedro; Jiménez, José L.; López, Ignacio; Palacios, Juan C.; Hursthouse, Michael B.; Light, Mark E. |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 16 |
| Pages of publication | 1589 |
| a | 11.3385 ± 0.0003 Å |
| b | 22.666 ± 0.0007 Å |
| c | 10.2516 ± 0.0004 Å |
| α | 90° |
| β | 92.1722 ± 0.0018° |
| γ | 90° |
| Cell volume | 2632.75 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0765 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7115204.cif |
| 180266 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/52. |
7115204.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. |
7115204.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. |
7115204.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 {}' |
7115204.cif |
| 120138 | 2014-07-12 | cif/ Adding structures of 7115204 via cif-deposit CGI script. |
7115204.cif |
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Users of the data should acknowledge the original authors of the
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