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Information card for entry 2019833
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| Coordinates | 2019833.cif |
|---|---|
| Structure factors | 2019833.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>S</i>,2<i>R</i>,4<i>R</i>,9<i>S</i>,11<i>S</i>,12<i>R</i>)-9α-Hydroxy-4,8-dimethyl-12-[(thiomorpholin-4-yl)methyl]-3,14-dioxatricyclo[9.3.0.0^2,4^]tetradec-7-en-13-one |
|---|---|
| Formula | C19 H29 N O4 S |
| Calculated formula | C19 H29 N O4 S |
| SMILES | S1CCN(C[C@H]2[C@@H]3C[C@@H](O)C(=CCC[C@]4(O[C@@H]4[C@H]3OC2=O)C)C)CC1 |
| Title of publication | Crystal structure of (1S,2R,4R,9S,11S,12R)-9α-hydroxy-4,8-dimethyl-12-[(thiomorpholin-4-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one |
| Authors of publication | Benharref, Ahmed; Akssira, Mohamed; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o140 |
| a | 11.92 ± 0.002 Å |
| b | 6.7919 ± 0.0013 Å |
| c | 12.144 ± 0.003 Å |
| α | 90° |
| β | 101.659 ± 0.006° |
| γ | 90° |
| Cell volume | 962.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
2019833.cif 2019833.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. |
2019833.cif 2019833.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. |
2019833.cif 2019833.hkl |
| 130258 | 2015-02-01 | cif/ hkl/ Adding structures of 2019833 via cif-deposit CGI script. |
2019833.cif 2019833.hkl |
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