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Information card for entry 2241481
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| Coordinates | 2241481.cif |
|---|---|
| Structure factors | 2241481.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-(4-Methoxyphenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde |
|---|---|
| Formula | C18 H18 N2 O2 |
| Calculated formula | C18 H18 N2 O2 |
| SMILES | O(c1ccc(cc1)C1N(N=C(C1)c1ccc(cc1)C)C=O)C |
| Title of publication | Crystal structure of 5-(4-methoxyphenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde |
| Authors of publication | Adam, Farook; Samshuddin, Seranthimata; Shruthi; Narayana, Badiadka; Ameram, Nadiah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1093 - o1094 |
| a | 12.0839 ± 0.0009 Å |
| b | 6.4197 ± 0.0005 Å |
| c | 19.7427 ± 0.0018 Å |
| α | 90° |
| β | 104.826 ± 0.0012° |
| γ | 90° |
| Cell volume | 1480.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
2241481.cif 2241481.hkl |
| 174730 | 2016-01-22 | cif/ hkl/ Adding structures of 2241481 via cif-deposit CGI script. |
2241481.cif 2241481.hkl |
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Users of the data should acknowledge the original authors of the
structural data.