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Information card for entry 1502811
Preview
| Coordinates | 1502811.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H19 Cl O6 |
|---|---|
| Calculated formula | C14 H19 Cl O6 |
| SMILES | ClC[C@@]12O[C@@H]3O[C@H](OCC)[C@H]2[C@@](O)(C3=C)C[C@@H]1OC(=O)C |
| Title of publication | Revision of the Structures of 1,5-Dihydroxy-3,8-epoxyvalechlorine, Volvaltrate B, and Valeriotetrate C fromValeriana jatamansiandV. officinalis |
| Authors of publication | Lin, Sheng; Shen, Yun-Heng; Zhang, Zhong-Xiao; Li, Hui-Liang; Shan, Lei; Liu, Run-Hui; Xu, Xi-Ke; Zhang, Wei-Dong |
| Journal of publication | Journal of Natural Products |
| Year of publication | 2010 |
| Journal volume | 73 |
| Journal issue | 10 |
| Pages of publication | 1723 |
| a | 9.547 ± 0.004 Å |
| b | 12.328 ± 0.005 Å |
| c | 13.064 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1537.6 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0424 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| 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. |
1502811.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. |
1502811.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502811.cif |
| 36770 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502811 via cif-deposit CGI script. |
1502811.cif |
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Users of the data should acknowledge the original authors of the
structural data.