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Information card for entry 1502178
Preview
| Coordinates | 1502178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H31 O10.5 |
|---|---|
| Calculated formula | C23 H31 O10.5 |
| SMILES | O.O=C1O[C@@H](c2cc3O[C@@]4(O[C@H](C[C@@]5(OC(=O)[C@H](O)C5)C4)C)[C@H](Cc3c(O)c12)C)[C@@H](O)C.OC |
| Title of publication | Virgatolides A‒C, Benzannulated Spiroketals from the Plant Endophytic Fungus Pestalotiopsis virgatula |
| Authors of publication | Li, Jian; Li, Li; Si, Yikang; Jiang, Xuejun; Guo, Liangdong; Che, Yongsheng |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 2670 - 2673 |
| a | 11.481 ± 0.004 Å |
| b | 15.622 ± 0.006 Å |
| c | 12.848 ± 0.005 Å |
| α | 90° |
| β | 92.794 ± 0.006° |
| γ | 90° |
| Cell volume | 2301.6 ± 1.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0539 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210328 (current) | 2018-09-02 | cif/1/ Updating bibliography in entries 1502178, 1513318, 1516225. Marking entries 1513318, 1516225 as duplicates of entry 1502178. |
1502178.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. |
1502178.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502178.cif |
| 86279 | 2013-05-21 | smi/1 Adding SMILES of compounds in non chiral groups removing the chirality marks. |
1502178.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502178.cif |
| 35488 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502178 via cif-deposit CGI script. |
1502178.cif |
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