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Information card for entry 2241319
Preview
Coordinates | 2241319.cif |
---|---|
Structure factors | 2241319.hkl |
Original IUCr paper | HTML |
Chemical name | 4-[(<i>E</i>)-(4-Hydroxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
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Formula | C18 H17 N3 O2 |
Calculated formula | C18 H17 N3 O2 |
SMILES | Oc1ccc(cc1)/C=N/C1C(=O)N(N(C=1C)C)c1ccccc1 |
Title of publication | Crystal structure of 4-[(<i>E</i>)-(4-hydroxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
Authors of publication | Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Mohamed, Alaa F.; Albayati, Mustafa R. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 12 |
Pages of publication | o947 - o948 |
a | 8.1214 ± 0.0007 Å |
b | 12.5405 ± 0.001 Å |
c | 23.1875 ± 0.0019 Å |
α | 91.121 ± 0.001° |
β | 90.199 ± 0.001° |
γ | 90.748 ± 0.001° |
Cell volume | 2360.9 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.082 |
Residual factor for significantly intense reflections | 0.0458 |
Weighted residual factors for significantly intense reflections | 0.1043 |
Weighted residual factors for all reflections included in the refinement | 0.1148 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
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. |
2241319.cif 2241319.hkl |
170331 | 2015-11-15 | cif/ hkl/ Adding structures of 2241319 via cif-deposit CGI script. |
2241319.cif 2241319.hkl |
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Users of the data should acknowledge the original authors of the
structural data.