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Information card for entry 2239391
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| Coordinates | 2239391.cif |
|---|---|
| Structure factors | 2239391.hkl |
| Original IUCr paper | HTML |
| Common name | Melampomagnolide B |
|---|---|
| Chemical name | 4-(((1a<i>R</i>,7a<i>S</i>,10a<i>S</i>,10b<i>S</i>,<i>E</i>)-1a-Methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-<i>b</i>]furan-5-yl)methoxy)-4-oxobutanoic acid |
| Formula | C19 H24 O7 |
| Calculated formula | C19 H24 O7 |
| SMILES | OC(=O)CCC(=O)OC/C1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 |
| Title of publication | Monosuccinate ester of melampomagnolide B |
| Authors of publication | Janganati, Venumadhav; Penthala, Narsimha Reddy; Madadi, Nikhil Reddy; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o372 - o373 |
| a | 8.7866 ± 0.0002 Å |
| b | 9.6082 ± 0.0002 Å |
| c | 21.0088 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1773.63 ± 0.07 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.024 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0621 |
| Weighted residual factors for all reflections included in the refinement | 0.0622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239391.cif 2239391.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239391.cif 2239391.hkl |
| 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. |
2239391.cif 2239391.hkl |
| 110674 | 2014-04-19 | cif/ hkl/ Adding structures of 2239391 via cif-deposit CGI script. |
2239391.cif 2239391.hkl |
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