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Information card for entry 1518281
Preview
| Coordinates | 1518281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Vaticanol B permethyl analog |
|---|---|
| Formula | C66 H62 O12 |
| Calculated formula | C66 H62 O12 |
| SMILES | O(c1ccc(cc1)[C@@H]1Oc2c3[C@H]1c1c([C@@H](c4ccc(OC)cc4)[C@H]4[C@H](c5ccc(OC)cc5)[C@@H](c5c6[C@H]([C@@H](Oc6cc(OC)c5)c5ccc(OC)cc5)c5cc(OC)cc(OC)c5)c(c34)c(OC)c2)c(OC)cc(OC)c1)C |
| Title of publication | Solving the Supply of Resveratrol Tetramers from Papua New Guinean Rainforest Anisoptera Species That Inhibit Bacterial Type III Secretion Systems. |
| Authors of publication | Davis, Rohan A.; Beattie, Karren D.; Xu, Min; Yang, Xinzhou; Yin, Sheng; Holla, Harish; Healy, Peter C.; Sykes, Melissa; Shelper, Todd; Avery, Vicky M.; Elofsson, Mikael; Sundin, Charlotta; Quinn, Ronald J. |
| Journal of publication | Journal of natural products |
| Year of publication | 2014 |
| Journal volume | 77 |
| Journal issue | 12 |
| Pages of publication | 2633 - 2640 |
| a | 15.5983 ± 0.0006 Å |
| b | 12.4215 ± 0.0003 Å |
| c | 16.8136 ± 0.0007 Å |
| α | 90° |
| β | 117.23 ± 0.005° |
| γ | 90° |
| Cell volume | 2896.7 ± 0.2 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 | 0.1173 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1337 |
| Weighted residual factors for all reflections included in the refinement | 0.1498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.839 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1518281.cif |
| 131364 | 2015-02-07 | cif/ Updating files of 1518281 Original log message: Adding full bibliography for 1518281.cif. |
1518281.cif |
| 127702 | 2014-11-21 | cif/ Adding structures of 1518281 via cif-deposit CGI script. |
1518281.cif |
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