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Information card for entry 2240602
Preview
| Coordinates | 2240602.cif |
|---|---|
| Structure factors | 2240602.hkl |
| Original IUCr paper | HTML |
| Chemical name | 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 |
|---|---|
| Formula | C20 H21 N O3 S |
| Calculated formula | C20 H21 N O3 S |
| SMILES | c12ccccc1[C@H]1[C@](CS2)(C(=O)OC)[C@@H](c2ccccc2C)ON1C.c12ccccc1[C@@H]1[C@@](CS2)(C(=O)OC)[C@H](c2ccccc2C)ON1C |
| 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 | 11.2629 ± 0.0011 Å |
| b | 13.2117 ± 0.0011 Å |
| c | 24.041 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3577.4 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0619 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| 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 |
2240602.cif 2240602.hkl |
| 136394 | 2015-05-13 | cif/ hkl/ Adding structures of 2240600, 2240601, 2240602 via cif-deposit CGI script. |
2240602.cif 2240602.hkl |
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