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Information card for entry 2238922
Preview
| Coordinates | 2238922.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 13-(Imidazol-1-yl)-11,13-dihydromelampomagnolide B monohydrate |
|---|---|
| Chemical name | (1a<i>R</i>,7a<i>S</i>,8<i>R</i>,10a<i>S</i>,10b<i>S</i>,<i>E</i>)-5-Hydroxymethyl-8-[(1<i>H</i>-imidazol-1-yl)methyl]-1a-methyl-2,3,6,7,7a,8,10a,10b-octahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-9(1a<i>H</i>)-one monohydrate |
| Formula | C18 H26 N2 O5 |
| Calculated formula | C18 H26 N2 O5 |
| SMILES | OC/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)[C@H](Cn1cncc1)C(=O)O2.O |
| Title of publication | 13-(Imidazol-1-yl)-11,13-dihydromelampomagnolide B monohydrate |
| Authors of publication | Janganati, Venumadhav; Penthala, Narsimha Reddy; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1734 - o1735 |
| a | 9.8073 ± 0.0002 Å |
| b | 8.2784 ± 0.0001 Å |
| c | 10.7741 ± 0.0002 Å |
| α | 90° |
| β | 95.015 ± 0.001° |
| γ | 90° |
| Cell volume | 871.39 ± 0.03 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 | 0.0238 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.061 |
| Weighted residual factors for all reflections included in the refinement | 0.0612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
2238922.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. |
2238922.cif |
| 92338 | 2014-01-12 | cif/ Adding structures of 2238922 via cif-deposit CGI script. |
2238922.cif |
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Users of the data should acknowledge the original authors of the
structural data.