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Information card for entry 2240748
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| Coordinates | 2240748.cif |
|---|---|
| Structure factors | 2240748.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Bromo-3-(2-nitro-1-phenylethyl)-1<i>H</i>-indole |
|---|---|
| Formula | C16 H13 Br N2 O2 |
| Calculated formula | C16 H13 Br N2 O2 |
| SMILES | c12ccccc1c(c([nH]2)Br)C(CN(=O)=O)c1ccccc1 |
| Title of publication | Crystal structures of four indole derivatives as possible cannabinoid allosteric antagonists |
| 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 | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 654 - 659 |
| a | 9.7223 ± 0.0007 Å |
| b | 10.2804 ± 0.0007 Å |
| c | 13.9652 ± 0.001 Å |
| α | 90° |
| β | 91.238 ± 0.002° |
| γ | 90° |
| Cell volume | 1395.48 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240748.cif 2240748.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. |
2240748.cif 2240748.hkl |
| 137011 | 2015-05-20 | cif/ hkl/ Adding structures of 2240747, 2240748, 2240749, 2240750 via cif-deposit CGI script. |
2240748.cif 2240748.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.