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Information card for entry 2241364
Preview
| Coordinates | 2241364.cif |
|---|---|
| Structure factors | 2241364.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (<i>E</i>)-13-(Pyrimidin-5-yl)parthenolide |
|---|---|
| Chemical name | (1a<i>R</i>,4<i>E</i>,7a<i>S</i>,8<i>E</i>,10a<i>S</i>,10b<i>R</i>)-1a,5-\ Dimethyl-8-[(pyrimidin-5-yl)methylidene]-2,3,6,7,7a,8,10a,10b-\ octahydrooxireno[2',3':9,10]cyclodeca[1,2-<i>b</i>]furan-9(1a<i>H</i>)-one |
| Formula | C19 H22 N2 O3 |
| Calculated formula | C19 H22 N2 O3 |
| SMILES | O1[C@@]2(CC/C=C(/CC[C@@H]3[C@H](OC(=O)C\3=C\c3cncnc3)[C@@H]12)C)C |
| Title of publication | Crystal structure of (<i>E</i>)-13-(pyrimidin-5-yl)parthenolide |
| Authors of publication | Bommagani, Shobanbabu; Penthala, Narsimha R.; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1536 - 1538 |
| a | 10.3526 ± 0.0002 Å |
| b | 7.2612 ± 0.0001 Å |
| c | 11.9198 ± 0.0002 Å |
| α | 90° |
| β | 108.121 ± 0.0006° |
| γ | 90° |
| Cell volume | 851.6 ± 0.02 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.0268 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241364.cif 2241364.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241364.cif 2241364.hkl |
| 170598 | 2015-11-29 | cif/ hkl/ Adding structures of 2241364 via cif-deposit CGI script. |
2241364.cif 2241364.hkl |
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Users of the data should acknowledge the original authors of the
structural data.