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Information card for entry 2240601
Preview
| Coordinates | 2240601.cif |
|---|---|
| Structure factors | 2240601.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 1-methyl-3-(<i>o</i>-tolyl)-1,2,3,3a,4,9b-hexahydrothiochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate |
|---|---|
| Formula | C21 H21 N O2 S |
| Calculated formula | C21 H23 N O2 S |
| SMILES | c12ccccc1SC[C@]1([C@@H]2N(C)C[C@H]1c1ccccc1C)C(=O)OC.c12ccccc1SC[C@@]1([C@H]2N(C)C[C@@H]1c1ccccc1C)C(=O)OC |
| 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 | 8.1882 ± 0.0003 Å |
| b | 10.4987 ± 0.0004 Å |
| c | 10.9594 ± 0.0004 Å |
| α | 104.554 ± 0.001° |
| β | 90.983 ± 0.001° |
| γ | 90.134 ± 0.001° |
| Cell volume | 911.74 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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 |
2240601.cif 2240601.hkl |
| 136394 | 2015-05-13 | cif/ hkl/ Adding structures of 2240600, 2240601, 2240602 via cif-deposit CGI script. |
2240601.cif 2240601.hkl |
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