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Information card for entry 4101656
Preview
| Coordinates | 4101656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C31 H37 Br Cl2 O9 |
|---|---|
| Calculated formula | C31 H37 Br Cl2 O9 |
| SMILES | Br[C@H]1[C@]23O[C@H](C[C@@]2([C@H]2C(=O)c4c(c([C@@H]([C@H](O)[C@@H]5OC(=O)[C@H](C5)C)C(Cl)Cl)ccc4[C@@H]2C1)C)C)CO[C@H]3O.O=C(C)OCC |
| Title of publication | Chemical and biological studies of nakiterpiosin and nakiterpiosinone. |
| Authors of publication | Gao, Shuanhu; Wang, Qiaoling; Huang, Lily Jun-Shen; Lum, Lawrence; Chen, Chuo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Journal issue | 1 |
| Pages of publication | 371 - 383 |
| a | 7.5973 ± 0.0006 Å |
| b | 12.6018 ± 0.001 Å |
| c | 34.196 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3273.9 ± 0.4 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1841 |
| Residual factor for significantly intense reflections | 0.1098 |
| Weighted residual factors for significantly intense reflections | 0.2106 |
| Weighted residual factors for all reflections included in the refinement | 0.2289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.464 |
| Diffraction radiation wavelength | 0.71074 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4101656.cif |
| 178762 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/16. |
4101656.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101656.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101656.cif |
| 21871 | 2011-06-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4101656, 4101657, 4101658, 4101659, 4101660, 4101661, 4101662, 4101663, 4101664, 4101665, 4101666 via cif-deposit CGI script. |
4101656.cif |
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Users of the data should acknowledge the original authors of the
structural data.