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Information card for entry 2019865
Preview
| Coordinates | 2019865.cif |
|---|---|
| Structure factors | 2019865.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7,10-Bis-<i>O</i>-(2,2,2-trichloroethoxycarbonyl)-10-deacetyl baccatin III‒ethyl acetate‒water (1/1/1) |
|---|---|
| Formula | C39 H48 Cl6 O17 |
| Calculated formula | C39 H48 Cl6 O17 |
| SMILES | ClC(Cl)(Cl)COC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(=C([C@@H](OC(=O)OCC(Cl)(Cl)Cl)C(=O)[C@]12C)C3(C)C)C.O=C(OCC)C.O |
| Title of publication | Towards validating new enzymatic routes for synthetic conversion: 7,10-bis-<i>O</i>-(2,2,2-trichloroethoxycarbonyl)-10-deacetyl baccatin III‒ethyl acetate‒water (1/1/1) |
| Authors of publication | Wang, Li; Li, Ya-jun; Li, Zheng-wei |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| a | 14.7029 ± 0.0012 Å |
| b | 16.6256 ± 0.0014 Å |
| c | 18.8428 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4606 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0895 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| 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. |
2019865.cif 2019865.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. |
2019865.cif 2019865.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. |
2019865.cif 2019865.hkl |
| 131855 | 2015-02-14 | cif/ hkl/ Adding structures of 2019865 via cif-deposit CGI script. |
2019865.cif 2019865.hkl |
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