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Information card for entry 2241653
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| Coordinates | 2241653.cif |
|---|---|
| Structure factors | 2241653.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Isopropyl-3-(2-nitro-1-phenylethyl)-1<i>H</i>-indole |
|---|---|
| Formula | C19 H20 N2 O2 |
| Calculated formula | C19 H20 N2 O2 |
| SMILES | c12cc(ccc1c(c[nH]2)[C@@H](CN(=O)=O)c1ccccc1)C(C)C |
| Title of publication | Different N—H···π interactions in 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 | 5 |
| Pages of publication | 699 - 703 |
| a | 12.4525 ± 0.0009 Å |
| b | 5.736 ± 0.0004 Å |
| c | 12.5896 ± 0.0009 Å |
| α | 90° |
| β | 116.081 ± 0.006° |
| γ | 90° |
| Cell volume | 807.68 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.15 |
| Residual factor for significantly intense reflections | 0.0813 |
| Weighted residual factors for significantly intense reflections | 0.1359 |
| Weighted residual factors for all reflections included in the refinement | 0.1636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182294 (current) | 2016-04-28 | cif/ hkl/ Adding structures of 2241653, 2241654 via cif-deposit CGI script. |
2241653.cif 2241653.hkl |
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Users of the data should acknowledge the original authors of the
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