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Information card for entry 1502792
Preview
| Coordinates | 1502792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C15 H14 O5 |
|---|---|
| Calculated formula | C15 H14 O5 |
| SMILES | O1[C@@]2([C@@H](O)C=C(C(=O)[C@H]2C)C)C(=O)c2c(O)cccc12 |
| Title of publication | Polyketides from the ascomycete fungus Leptosphaeria sp. |
| Authors of publication | Lin, Jie; Liu, Shuchun; Sun, Bingda; Niu, Shubin; Li, Erwei; Liu, Xingzhong; Che, Yongsheng |
| Journal of publication | Journal of natural products |
| Year of publication | 2010 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 905 - 910 |
| a | 5.7411 ± 0.0011 Å |
| b | 9.4947 ± 0.0019 Å |
| c | 24.665 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1344.5 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502792.cif |
| 201954 | 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. |
1502792.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. |
1502792.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502792.cif |
| 36752 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502792 via cif-deposit CGI script. |
1502792.cif |
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Users of the data should acknowledge the original authors of the
structural data.