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Information card for entry 1507805
Preview
| Coordinates | 1507805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C17 H24 O4 |
|---|---|
| Calculated formula | C17 H24 O4 |
| SMILES | O[C@H]1[C@@H](O)[C@H](OC)[C@H](O)C=C1C#CC(CCC=C(C)C)=C |
| Title of publication | Phomentrioloxin: A Phytotoxic Pentasubstituted Geranylcyclohexentriol Produced by Phomopsis sp., a Potential Mycoherbicide for Carthamus lanatus Biocontrol. |
| Authors of publication | Cimmino, Alessio; Andolfi, Anna; Zonno, Maria C.; Troise, Ciro; Santini, Antonello; Tuzi, Angela; Vurro, Maurizio; Ash, Gavin; Evidente, Antonio |
| Journal of publication | Journal of natural products |
| Year of publication | 2012 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 1130 - 1137 |
| a | 4.632 ± 0.003 Å |
| b | 11.982 ± 0.007 Å |
| c | 29.48 ± 0.02 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1636.2 ± 1.8 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 | 0.0897 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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. |
1507805.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. |
1507805.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. |
1507805.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507805.cif |
| 62297 | 2012-07-07 | cif/ Adding structures of 1507805 via cif-deposit CGI script. |
1507805.cif |
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Users of the data should acknowledge the original authors of the
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