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Information card for entry 2240600
Preview
| Coordinates | 2240600.cif |
|---|---|
| Structure factors | 2240600.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 3-(4-isopropylphenyl)-1-methyl-1,2,3,3a,4,9b-hexahydrothiochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate |
|---|---|
| Formula | C23 H27 N O2 S |
| Calculated formula | C23 H27 N O2 S |
| Title of publication | Crystal structures of methyl 3-(4-isopropylphenyl)-1-methyl-1,2,3,3a,4,9b-hexahydrothiochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate, methyl 1-methyl-3-(<i>o</i>-tolyl)-1,2,3,3a,4,9b-hexahydrothiochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate and methyl 1-methyl-3-(<i>o</i>-tolyl)-3,3a,4,9b-tetrahydro-1<i>H</i>-thiochromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate |
| Authors of publication | Raja, R.; Suresh, M.; Raghunathan, R.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 574 - 577 |
| a | 10.733 ± 0.0003 Å |
| b | 7.7568 ± 0.0002 Å |
| c | 24.9436 ± 0.0007 Å |
| α | 90° |
| β | 98.485 ± 0.001° |
| γ | 90° |
| Cell volume | 2053.92 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240600.cif 2240600.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240600.cif 2240600.hkl |
| 136394 | 2015-05-13 | cif/ hkl/ Adding structures of 2240600, 2240601, 2240602 via cif-deposit CGI script. |
2240600.cif 2240600.hkl |
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Users of the data should acknowledge the original authors of the
structural data.