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Information card for entry 1501835
Preview
| Coordinates | 1501835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | (-)cereotrypethelone |
|---|---|
| Formula | C16 H16 O4 |
| Calculated formula | C16 H16 O4 |
| SMILES | C12=C(c3c(C(=O)C1=O)cc(cc3C)O)O[C@@H](C)C2(C)C |
| Title of publication | HLE-inhibitory alkaloids with a polyketide skeleton from the marine-derived fungus Coniothyrium cereale. |
| Authors of publication | Elsebai, Mahmoud Fahmi; Natesan, Lavanya; Kehraus, Stefan; Mohamed, Ietidal E.; Schnakenburg, Gregor; Sasse, Florenz; Shaaban, Saad; Gütschow, Michael; König, Gabriele M |
| Journal of publication | Journal of natural products |
| Year of publication | 2011 |
| Journal volume | 74 |
| Journal issue | 10 |
| Pages of publication | 2282 - 2285 |
| a | 7.2659 ± 0.0005 Å |
| b | 14.0034 ± 0.0009 Å |
| c | 13.9617 ± 0.0009 Å |
| α | 90° |
| β | 97.446 ± 0.002° |
| γ | 90° |
| Cell volume | 1408.59 ± 0.16 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0479 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| 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. |
1501835.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. |
1501835.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. |
1501835.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501835.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501835.cif |
| 35189 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501835 via cif-deposit CGI script. |
1501835.cif |
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Users of the data should acknowledge the original authors of the
structural data.