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Information card for entry 2008558
Preview
| Coordinates | 2008558.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-acetyl-5-(4-methoxyphenyl)-3-(4-methoxystyryl)-2-pyrazoline |
|---|---|
| Formula | C21 H22 N2 O3 |
| Calculated formula | C21 H22 N2 O3 |
| SMILES | O=C(N1N=C(CC1c1ccc(OC)cc1)/C=C/c1ccc(OC)cc1)C |
| Title of publication | 1-Acetyl-5-(4-methoxyphenyl)-3-(4-methoxystyryl)-2-pyrazoline and 1-acetyl-5-(2-chlorophenyl)-3-(2-chlorostyryl)-2-pyrazoline |
| Authors of publication | R. V. Krishnakumar; S. Natarajan; V. Vijayabaskar; S. Perumal; S. Selvaraj |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 6 |
| Pages of publication | 987 - 990 |
| a | 5.72 ± 0.001 Å |
| b | 12.085 ± 0.004 Å |
| c | 26.654 ± 0.004 Å |
| α | 90° |
| β | 91.78 ± 0.02° |
| γ | 90° |
| Cell volume | 1841.6 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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