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Information card for entry 2311511
Preview
| Coordinates | 2311511.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diethyl 3,3'-[(2,4-dichlorophenyl)methylidene]bis(1<i>H</i>-indole-2-carboxylate) |
|---|---|
| Formula | C29 H24 Cl2 N2 O4 |
| Calculated formula | C29 H24 Cl2 N2 O4 |
| SMILES | Clc1ccc(C(c2c3ccccc3[nH]c2C(=O)OCC)c2c3ccccc3[nH]c2C(=O)OCC)c(Cl)c1 |
| Title of publication | Crystal structure of diethyl 3,3'-[(2,4-di-chloro-phen-yl)methyl-idene]bis-(1<i>H</i>-indole-2-carboxyl-ate). |
| Authors of publication | Li, Yu-Long; Sun, Hong-Shun; Jiang, Hong; Chen, Yu-Liang; Chen, Yang-Feng |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1817 - 1819 |
| a | 9.776 ± 0.002 Å |
| b | 15.939 ± 0.003 Å |
| c | 17.581 ± 0.004 Å |
| α | 90° |
| β | 101.94 ± 0.03° |
| γ | 90° |
| Cell volume | 2680.2 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1192 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1653 |
| Weighted residual factors for all reflections included in the refinement | 0.1918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311511.cif |
| 245946 | 2019-12-25 | cif/ Adding structures of 2311511 via cif-deposit CGI script. |
2311511.cif |
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Users of the data should acknowledge the original authors of the
structural data.