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Information card for entry 1504451
Preview
| Coordinates | 1504451.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H24 O6 |
|---|---|
| Calculated formula | C16 H24 O6 |
| SMILES | O=C1CC(OC2=C1C[C@@H]1O[C@H](C[C@@]1(O)[C@H]2O)C(O)(C)C)(C)C |
| Title of publication | Pestalotheols A-D, bioactive metabolites from the plant endophytic fungus Pestalotiopsis theae. |
| Authors of publication | Li, Erwei; Tian, Renrong; Liu, Shuchun; Chen, Xulin; Guo, Liangdong; Che, Yongsheng |
| Journal of publication | Journal of natural products |
| Year of publication | 2008 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 664 - 668 |
| a | 6.465 ± 0.002 Å |
| b | 10.184 ± 0.004 Å |
| c | 25.525 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1680.6 ± 1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1042 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1504451.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. |
1504451.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 {}' |
1504451.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504451.cif |
| 42070 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504451 via cif-deposit CGI script. |
1504451.cif |
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Users of the data should acknowledge the original authors of the
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