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Information card for entry 2240954
Preview
| Coordinates | 2240954.cif |
|---|---|
| Structure factors | 2240954.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 3-(3-fluorophenyl)-1-methyl-1,3a,4,9b-tetrahydro-3<i>H</i>-thiochromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate |
|---|---|
| Formula | C19 H18 F N O3 S |
| Calculated formula | C19 H18 F N O3 S |
| SMILES | S1c2c([C@H]3[C@@]([C@H](ON3C)c3cc(F)ccc3)(C(=O)OC)C1)cccc2.S1c2c([C@@H]3[C@]([C@@H](ON3C)c3cc(F)ccc3)(C(=O)OC)C1)cccc2 |
| Title of publication | Crystal structure of methyl 3-(3-fluorophenyl)-1-methyl-1,3a,4,9b-tetrahydro-3<i>H</i>-thiochromeno[4,3-<i>c</i>]isoxazole-3a-carboxylate |
| Authors of publication | Savithri, M. P.; Suresh, M.; Raghunathan, R.; Vimala, G.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o600 - o601 |
| a | 10.7729 ± 0.0008 Å |
| b | 12.6361 ± 0.0008 Å |
| c | 12.625 ± 0.001 Å |
| α | 90° |
| β | 92.992 ± 0.003° |
| γ | 90° |
| Cell volume | 1716.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240954.cif 2240954.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. |
2240954.cif 2240954.hkl |
| 152533 | 2015-07-25 | cif/ hkl/ Adding structures of 2240954 via cif-deposit CGI script. |
2240954.cif 2240954.hkl |
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