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Information card for entry 1503690
Preview
| Coordinates | 1503690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H37 F3 O9 |
|---|---|
| Calculated formula | C37 H37 F3 O9 |
| SMILES | FC(F)(F)[C@@](OC)(C(=O)O[C@H]1O[C@H]2c3c(O[C@@]42C(=C[C@H]2O[C@H]5CC(=O)C=C(C)[C@H]6[C@@]5(C)[C@@H]2[C@]14CC6)C)c(C)c(oc3=O)C)c1ccccc1 |
| Title of publication | Breviane spiroditerpenoids from an extreme-tolerant Penicillium sp. isolated from a deep sea sediment sample. |
| Authors of publication | Li, Yan; Ye, Dezan; Chen, Xulin; Lu, Xinhua; Shao, Zongze; Zhang, Hua; Che, Yongsheng |
| Journal of publication | Journal of natural products |
| Year of publication | 2009 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 912 - 916 |
| a | 8.4483 ± 0.0017 Å |
| b | 15.923 ± 0.003 Å |
| c | 23.947 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3221.4 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0555 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.225 |
| 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. |
1503690.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. |
1503690.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503690.cif |
| 38989 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503690 via cif-deposit CGI script. |
1503690.cif |
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