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Information card for entry 2240673
Preview
| Coordinates | 2240673.cif |
|---|---|
| Structure factors | 2240673.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Chloro-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline |
|---|---|
| Formula | C17 H12 Cl N3 |
| Calculated formula | C17 H12 Cl N3 |
| SMILES | n1n(c(Cl)c2cc3ccccc3nc12)c1ccc(cc1)C |
| Title of publication | The crystal structure of 3-chloro-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>b</i>]quinoline |
| Authors of publication | Sowmya, Haliwana B. V.; Suresha Kumara, Tholappanavara H.; Jasinski, Jerry P.; Millikan, Sean P.; Yathirajan, Hemmige S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 567 - 570 |
| a | 10.2194 ± 0.0004 Å |
| b | 13.4661 ± 0.0005 Å |
| c | 10.46 ± 0.0004 Å |
| α | 90° |
| β | 102.78 ± 0.004° |
| γ | 90° |
| Cell volume | 1403.8 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240673.cif 2240673.hkl |
| 136455 | 2015-05-13 | cif/ hkl/ Adding structures of 2240673 via cif-deposit CGI script. |
2240673.cif 2240673.hkl |
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Users of the data should acknowledge the original authors of the
structural data.