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Information card for entry 2243699
Preview
Coordinates | 2243699.cif |
---|---|
Structure factors | 2243699.hkl |
Original IUCr paper | HTML |
Common name | (<i>E</i>)-4-(2,6-Dichlorobenzyl)-6-styrylpyridazin-3(2<i>H</i>)-one |
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Chemical name | 4-(2,6-Dichlorobenzyl)-6-[(<i>E</i>)-2-phenylethenyl]pyridazin-3(2<i>H</i>)-one |
Formula | C19 H14 Cl2 N2 O |
Calculated formula | C19 H14 Cl2 N2 O |
SMILES | Clc1c(Cc2c(=O)[nH]nc(c2)/C=C/c2ccccc2)c(Cl)ccc1 |
Title of publication | Crystal structure and Hirshfeld surface analysis of 4-(2,6-dichlorobenzyl)-6-[(<i>E</i>)-2-phenylethenyl]pyridazin-3(2<i>H</i>)-one |
Authors of publication | Daoui, Said; Cinar, Emine Berrin; Dege, Necmi; Chelfi, Tarik; El Kalai, Fouad; Abudunia, Abdulmalik; Karrouchi, Khalid; Benchat, Noureddine |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2021 |
Journal volume | 77 |
Journal issue | 1 |
Pages of publication | 23 - 27 |
a | 10.1306 ± 0.0005 Å |
b | 10.7019 ± 0.0006 Å |
c | 15.7749 ± 0.0007 Å |
α | 90° |
β | 97.715 ± 0.004° |
γ | 90° |
Cell volume | 1694.78 ± 0.15 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1329 |
Residual factor for significantly intense reflections | 0.0637 |
Weighted residual factors for significantly intense reflections | 0.1416 |
Weighted residual factors for all reflections included in the refinement | 0.1701 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
259713 (current) | 2020-12-09 | cif/ hkl/ Adding structures of 2243699 via cif-deposit CGI script. |
2243699.cif 2243699.hkl |
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Users of the data should acknowledge the original authors of the
structural data.