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Information card for entry 2242594
Preview
Coordinates | 2242594.cif |
---|---|
Structure factors | 2242594.hkl |
Original IUCr paper | HTML |
Chemical name | Diethyl 1-(4-methylbenzyl)-4-(4-methylphenyl)-2,2-dioxo-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate |
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Formula | C28 H35 N O6 S |
Calculated formula | C28 H35 N O6 S |
SMILES | S1(=O)(=O)[C@@]([C@H]2N(CCC2)[C@@H]([C@H]1C(=O)OCC)c1ccc(C)cc1)(C(=O)OCC)Cc1ccc(C)cc1.S1(=O)(=O)[C@]([C@@H]2N(CCC2)[C@H]([C@@H]1C(=O)OCC)c1ccc(C)cc1)(C(=O)OCC)Cc1ccc(C)cc1 |
Title of publication | Isomorphous diethyl 1-(4-chlorobenzyl)-4-(4-chlorophenyl)-2,2-dioxo-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate and its 1-(4-methylbenzyl)-4-(4-methylphenyl)-substituted analogue obeying the chloro‒methyl exchange rule |
Authors of publication | Sribala, R.; Srinivasan, N.; Indumathi, S.; Krishnakumar, R. V. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 9 |
Pages of publication | 1267 - 1271 |
a | 11.8641 ± 0.0005 Å |
b | 14.4765 ± 0.0006 Å |
c | 15.8654 ± 0.0007 Å |
α | 90° |
β | 104.96 ± 0.002° |
γ | 90° |
Cell volume | 2632.5 ± 0.2 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 | 0.0841 |
Residual factor for significantly intense reflections | 0.0512 |
Weighted residual factors for significantly intense reflections | 0.1401 |
Weighted residual factors for all reflections included in the refinement | 0.1632 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2242594.html
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