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Information card for entry 2240749
Preview
| Coordinates | 2240749.cif |
|---|---|
| Structure factors | 2240749.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Methoxy-3-(2-nitro-1-phenylethyl)-2-phenyl-1<i>H</i>-indole |
|---|---|
| Formula | C23 H20 N2 O3 |
| Calculated formula | C23 H20 N2 O3 |
| SMILES | c12ccc(cc1c(c(c1ccccc1)[nH]2)C(CN(=O)=O)c1ccccc1)OC |
| 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 | 9.7561 ± 0.0007 Å |
| b | 10.0258 ± 0.0007 Å |
| c | 10.8942 ± 0.0008 Å |
| α | 116.415 ± 0.005° |
| β | 91.843 ± 0.004° |
| γ | 97.963 ± 0.004° |
| Cell volume | 939.84 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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 |
2240749.cif 2240749.hkl |
| 137011 | 2015-05-20 | cif/ hkl/ Adding structures of 2240747, 2240748, 2240749, 2240750 via cif-deposit CGI script. |
2240749.cif 2240749.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.