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Information card for entry 2019858
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| Coordinates | 2019858.cif |
|---|---|
| Structure factors | 2019858.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3,4a,8-Trimethyldodecahydroazuleno[6,5-<i>b</i>]furan-2,5-dione |
|---|---|
| Formula | C15 H22 O3 |
| Calculated formula | C15 H22 O3 |
| SMILES | C1(=O)[C@H]([C@H]2[C@@H](C[C@@H]([C@@H]3[C@@](C2)(C(=O)CC3)C)C)O1)C |
| Title of publication | Crystal structure of pseudoguainolide |
| Authors of publication | Beghidja, Noureddine; Benayache, Samir; Benayache, Fadila; Knight, David W.; Kariuki, Benson M. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o162 |
| a | 7.432 ± 0.0003 Å |
| b | 11.9278 ± 0.0003 Å |
| c | 15.3152 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1357.65 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0637 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019858.cif 2019858.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019858.cif 2019858.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019858.cif 2019858.hkl |
| 131677 | 2015-02-11 | cif/ hkl/ Adding structures of 2019858 via cif-deposit CGI script. |
2019858.cif 2019858.hkl |
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Users of the data should acknowledge the original authors of the
structural data.