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Information card for entry 2238792
Preview
| Coordinates | 2238792.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (<i>E</i>)-13-(4-Aminophenyl)parthenolide |
|---|---|
| Chemical name | (3a<i>S</i>,9a<i>R</i>,10a<i>R</i>,10b<i>S</i>,<i>E</i>)-3-[(<i>E</i>)-4-(4-Aminobenzylidene)-6,9a-dimethyl-3a,4,5,8,9,9a,10a,10b-octahydrooxireno[2',3':9,10]cyclodeca[1,2-<i>b</i>]furan-2(3<i>H</i>)-one |
| Formula | C21 H25 N O3 |
| Calculated formula | C21 H25 N O3 |
| SMILES | C/C1=C\CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)/C(=C\c1ccc(cc1)N)C(=O)O2 |
| Title of publication | (<i>E</i>)-13-(4-Aminophenyl)parthenolide |
| Authors of publication | Penthala, Narsimha Reddy; Janganati, Venumadhav; Parkin, Sean; Varughese, Kottayil I.; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1709 - o1710 |
| a | 8.5619 ± 0.0001 Å |
| b | 11.8846 ± 0.0002 Å |
| c | 17.7457 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1805.71 ± 0.05 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.0268 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0699 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238792.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238792.cif |
| 91209 | 2013-12-09 | cif/ Adding structures of 2238792 via cif-deposit CGI script. |
2238792.cif |
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Users of the data should acknowledge the original authors of the
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