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Information card for entry 2241398
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| Coordinates | 2241398.cif |
|---|---|
| Structure factors | 2241398.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-[4-(Dimethylamino)phenyl]-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde |
|---|---|
| Formula | C19 H21 N3 O |
| Calculated formula | C19 H21 N3 O |
| SMILES | O=CN1N=C(CC1c1ccc(N(C)C)cc1)c1ccc(cc1)C |
| Title of publication | Crystal structure of 5-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde |
| Authors of publication | Adam, Farook; Samshuddin, Seranthimata; Ameram, Nadiah; Subramaya; Samartha, Laxminarayana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1031 - o1032 |
| a | 21.9524 ± 0.0015 Å |
| b | 6.2511 ± 0.0004 Å |
| c | 24.1521 ± 0.0016 Å |
| α | 90° |
| β | 106.307 ± 0.0009° |
| γ | 90° |
| Cell volume | 3181 ± 0.4 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241398.cif 2241398.hkl |
| 171480 | 2015-12-13 | cif/ hkl/ Adding structures of 2241398 via cif-deposit CGI script. |
2241398.cif 2241398.hkl |
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Users of the data should acknowledge the original authors of the
structural data.