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Information card for entry 2241723
Preview
| Coordinates | 2241723.cif |
|---|---|
| Structure factors | 2241723.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 5-chloro-3-iodo-1<i>H</i>-indole-2-carboxylate |
|---|---|
| Formula | C11 H9 Cl I N O2 |
| Calculated formula | C11 H9 Cl I N O2 |
| SMILES | c12ccc(cc1c(c(C(=O)OCC)[nH]2)I)Cl |
| Title of publication | Weak interactions in the crystal structures of two indole derivatives |
| Authors of publication | Kerr, Jamie R.; Trembleau, Laurent; Storey, John M. D.; Wardell, James L.; Harrison, William T. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 964 - 968 |
| a | 7.7733 ± 0.0005 Å |
| b | 7.824 ± 0.0005 Å |
| c | 10.4594 ± 0.0007 Å |
| α | 86.085 ± 0.008° |
| β | 80.575 ± 0.007° |
| γ | 71.308 ± 0.006° |
| Cell volume | 594.35 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0221 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0577 |
| Weighted residual factors for all reflections included in the refinement | 0.058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241723.cif 2241723.hkl |
| 183679 | 2016-06-18 | cif/ hkl/ Adding structures of 2241722, 2241723 via cif-deposit CGI script. |
2241723.cif 2241723.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.