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Information card for entry 2241570
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| Coordinates | 2241570.cif |
|---|---|
| Structure factors | 2241570.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Benzoyl-2-phenyl-1<i>H</i>-indole |
|---|---|
| Formula | C21 H15 N O |
| Calculated formula | C21 H15 N O |
| SMILES | c12ccccc1c(c(c1ccccc1)[nH]2)C(=O)c1ccccc1 |
| Title of publication | Crystal structures of four indole derivatives with a phenyl substituent at the 2-position and a carbonyl group at the 3-position: the <i>C</i>(6) N—H···O chain remains the same, but the weak reinforcing interactions are different |
| 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 | 3 |
| Pages of publication | 363 - 369 |
| a | 14.5065 ± 0.001 Å |
| b | 11.7911 ± 0.0009 Å |
| c | 18.6961 ± 0.0013 Å |
| α | 90° |
| β | 107.782 ± 0.002° |
| γ | 90° |
| Cell volume | 3045.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1179 |
| Residual factor for significantly intense reflections | 0.0761 |
| Weighted residual factors for significantly intense reflections | 0.1896 |
| Weighted residual factors for all reflections included in the refinement | 0.2154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241570.cif 2241570.hkl |
| 176803 | 2016-02-21 | cif/ hkl/ Adding structures of 2241567, 2241568, 2241569, 2241570 via cif-deposit CGI script. |
2241570.cif 2241570.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.