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Information card for entry 1543277
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| Coordinates | 1543277.cif |
|---|---|
| Structure factors | 1543277.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Benzoyl-2-(5-bromo-1<i>H</i>-indol-3-yl)-4-(4-methoxyphenyl)-1<i>H</i>-pyrrole-3-carbonitrile |
|---|---|
| Formula | C27 H18 Br N3 O2 |
| Calculated formula | C27 H18 Br N3 O2 |
| SMILES | Brc1cc2c([nH]cc2c2[nH]c(C(=O)c3ccccc3)c(c3ccc(OC)cc3)c2C#N)cc1 |
| Title of publication | 5-Benzoyl-2-(5-bromo-1<i>H</i>-indol-3-yl)-4-(4-methoxyphenyl)-1<i>H</i>-pyrrole-3-carbonitrile |
| Authors of publication | Vimala, G.; Raja, J. Kamal; Perumal, P. T.; SubbiahPandi, A. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160724 |
| a | 14.6503 ± 0.0006 Å |
| b | 9.6974 ± 0.0003 Å |
| c | 15.2946 ± 0.0007 Å |
| α | 90° |
| β | 93.284 ± 0.002° |
| γ | 90° |
| Cell volume | 2169.33 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.78 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182862 (current) | 2016-05-11 | cif/ hkl/ Adding structures of 1543277 via cif-deposit CGI script. |
1543277.cif 1543277.hkl |
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Users of the data should acknowledge the original authors of the
structural data.