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Information card for entry 1504454
Preview
| Coordinates | 1504454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 4-(4,6-dihydroxy-2-cyclohexenyl)oxy- 6-(hydroxymethyl)cyclohexane-1,2,3-triol |
|---|---|
| Formula | C12 H20 O8 |
| Calculated formula | C12 H20 O8 |
| SMILES | O([C@@H]1C=C[C@@H](O)C[C@@H]1O)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO |
| Title of publication | Itosides J-N from Itoa orientalis and structure - anti-COX-2 activity relationship of phenolic glycosides. |
| Authors of publication | Chai, Xing Yun; Song, Yue Lin; Xu, Zheng Ren; Shi, Hai Ming; Bai, Chang Cai; Bi, Dan; Wen, Jing; Li, Fei Fei; Tu, Peng Fei |
| Journal of publication | Journal of natural products |
| Year of publication | 2008 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 814 - 819 |
| a | 4.899 ± 0.001 Å |
| b | 14.244 ± 0.001 Å |
| c | 10.241 ± 0.001 Å |
| α | 90° |
| β | 92.81 ± 0.01° |
| γ | 90° |
| Cell volume | 713.77 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| 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. |
1504454.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. |
1504454.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
1504454.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504454.cif |
| 42073 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504454 via cif-deposit CGI script. |
1504454.cif |
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Users of the data should acknowledge the original authors of the
structural data.