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Information card for entry 1517403
Preview
| Coordinates | 1517403.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H35 O17.5 S1.5 |
|---|---|
| Calculated formula | C35 H35 O17.5 S1.5 |
| SMILES | S(=O)(C)C.S(=O)(C)C.Oc1cc2C(=O)c3c(O)cc(OC)c(c4c(OC)cc(O)c5C(=O)C6=C(C(=O)c45)[C@@H](O)[C@](O)([C@H](O)[C@H]6O)C)c3C(=O)c2cc1C.O.O.O |
| Title of publication | Bioactive Anthraquinone Derivatives from the Mangrove-Derived Fungus Stemphylium sp. 33231. |
| Authors of publication | Zhou, Xue-Ming; Zheng, Cai-Juan; Chen, Guang-Ying; Song, Xiao-Ping; Han, Chang-Ri; Li, Gao-Nan; Fu, Yan-Hui; Chen, Wen-Hao; Niu, Zhi-Gang |
| Journal of publication | Journal of natural products |
| Year of publication | 2014 |
| Journal volume | 77 |
| Journal issue | 9 |
| Pages of publication | 2021 - 2028 |
| a | 9.18695 ± 0.00015 Å |
| b | 9.48126 ± 0.00017 Å |
| c | 21.1713 ± 0.0003 Å |
| α | 82.38 ± 0.0014° |
| β | 83.5029 ± 0.0013° |
| γ | 79.8305 ± 0.0014° |
| Cell volume | 1791.47 ± 0.05 Å3 |
| Cell temperature | 120 ± 0.2 K |
| Ambient diffraction temperature | 120 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217633 (current) | 2019-08-21 | cif/1: Fixing Z values and formulae |
1517403.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. |
1517403.cif |
| 124705 | 2014-10-06 | cif/ Updating files of 1517403, 1517404, 1517405, 1517406 Original log message: Adding full bibliography for 1517403--1517406.cif. |
1517403.cif |
| 122255 | 2014-08-20 | cif/ Adding structures of 1517403 via cif-deposit CGI script. |
1517403.cif |
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