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Information card for entry 2012713
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| Coordinates | 2012713.cif |
|---|---|
| Structure factors | 2012713.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl β-{2-[4-(dimethylamino)phenyliminomethyl]-1-(phenylsulfonyl)indol- 3-yl}acrylate |
|---|---|
| Formula | C28 H27 N3 O4 S |
| Calculated formula | C28 H27 N3 O4 S |
| SMILES | S(=O)(=O)(n1c(c(c2c1cccc2)/C=C/C(=O)OCC)/C=N/c1ccc(N(C)C)cc1)c1ccccc1 |
| Title of publication | Ethyl β-{2-[4-(dimethylamino)phenyliminomethyl]-1-(phenylsulfonyl)indol-3-yl}acrylate |
| Authors of publication | Sethu Sankar, K.; Kannadasan, S.; Velmurugan, D.; Srinivasan, P. C.; Shanmuga Sundara Raj, S.; Fun, H.-K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 5 |
| Pages of publication | o277 - o279 |
| a | 15.0582 ± 0.0003 Å |
| b | 11.3915 ± 0.0003 Å |
| c | 15.8945 ± 0.0003 Å |
| α | 90° |
| β | 109.595 ± 0.001° |
| γ | 90° |
| Cell volume | 2568.57 ± 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 | 0.163 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for significantly intense reflections | 0.152 |
| Weighted residual factors for all reflections included in the refinement | 0.187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.907 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
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