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Information card for entry 1502820
Preview
| Coordinates | 1502820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Compound 5 |
|---|---|
| Formula | C9 H7 N O3 |
| Calculated formula | C9 H7 N O3 |
| SMILES | c1(cccc2OC(=O)Nc12)C(=O)C |
| Title of publication | Antineoplastic agents. 556. Isolation and structure of Coprinastatin 1 from Coprinus cinereus. |
| Authors of publication | Pettit, George R.; Meng, Yanhui; Pettit, Robin K.; Herald, Delbert L.; Cichacz, Zbigniew A.; Doubek, Dennis L.; Richert, Linda |
| Journal of publication | Journal of natural products |
| Year of publication | 2010 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 388 - 392 |
| a | 8.7251 ± 0.0002 Å |
| b | 10.7734 ± 0.0003 Å |
| c | 16.5954 ± 0.0004 Å |
| α | 90° |
| β | 100.854 ± 0.001° |
| γ | 90° |
| Cell volume | 1532.04 ± 0.07 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1502820.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502820.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 {}' |
1502820.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502820.cif |
| 36779 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502820 via cif-deposit CGI script. |
1502820.cif |
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Users of the data should acknowledge the original authors of the
structural data.