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Information card for entry 2241491
Preview
| Coordinates | 2241491.cif |
|---|---|
| Structure factors | 2241491.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-{3-(4-Methylphenyl)-5-[(<i>E</i>)-2-phenylethenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}ethan-1-one |
|---|---|
| Formula | C20 H20 N2 O |
| Calculated formula | C20 H20 N2 O |
| SMILES | O=C(N1N=C(CC1/C=C/c1ccccc1)c1ccc(cc1)C)C |
| Title of publication | Crystal structure of 1-{3-(4-methylphenyl)-5-[(<i>E</i>)-2-phenylethenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}ethan-1-one |
| Authors of publication | Adam, Farook; Smitha, Kanathur; Charishma, Sharath Poojary; Samshuddin, Seranthimata; Ameram, Nadiah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1095 - o1096 |
| a | 19.872 ± 0.002 Å |
| b | 20.304 ± 0.002 Å |
| c | 8.2924 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3345.8 ± 0.6 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0711 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1324 |
| Weighted residual factors for all reflections included in the refinement | 0.1463 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181915 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241491.cif 2241491.hkl |
| 174742 | 2016-01-22 | cif/ hkl/ Adding structures of 2241491 via cif-deposit CGI script. |
2241491.cif 2241491.hkl |
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Users of the data should acknowledge the original authors of the
structural data.