Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502803
Preview
| Coordinates | 1502803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Compound 1 |
|---|---|
| Chemical name | 1,4-dihydroxy-3-((2R,3R,5S,6R)-6-((R)-1-methylypropyl)-3,5-dimethyltetrahydro- 2H-pyran-2-yl)-5-phenylpyridin-2(1H)-one |
| Formula | C22 H29 N O4 |
| Calculated formula | C22 H29 N O4 |
| SMILES | On1c(=O)c(c(O)c(c1)c1ccccc1)[C@@H]1O[C@@H]([C@H](C[C@H]1C)C)[C@H](C)CC |
| Title of publication | Bioactive 1,4-dihydroxy-5-phenyl-2-pyridinone alkaloids from Septoria pistaciarum. |
| Authors of publication | Kumarihamy, Mallika; Fronczek, Frank R.; Ferreira, Daneel; Jacob, Melissa; Khan, Shabana I.; Nanayakkara, N. P. Dhammika |
| Journal of publication | Journal of natural products |
| Year of publication | 2010 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 1250 - 1253 |
| a | 11.1427 ± 0.0009 Å |
| b | 13.0004 ± 0.001 Å |
| c | 28.073 ± 0.002 Å |
| α | 90° |
| β | 90.43 ± 0.005° |
| γ | 90° |
| Cell volume | 4066.5 ± 0.5 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1502803.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1502803.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502803.cif |
| 36763 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502803 via cif-deposit CGI script. |
1502803.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.