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Information card for entry 2241218
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| Coordinates | 2241218.cif |
|---|---|
| Structure factors | 2241218.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>,4<i>E</i>)-5-[Bis(2-hydroxyethyl)amino]-1-(4-chlorophenyl)-5-phenylpenta-2,4-dien-1-one |
|---|---|
| Formula | C21 H22 Cl N O3 |
| Calculated formula | C21 H22 Cl N O3 |
| SMILES | Clc1ccc(C(=O)/C=C/C=C(/N(CCO)CCO)c2ccccc2)cc1 |
| Title of publication | Crystal structure of (2<i>E</i>,4<i>E</i>)-5-[bis(2-hydroxyethyl)amino]-1-(4-chlorophenyl)-5-phenylpenta-2,4-dien-1-one |
| Authors of publication | Golovanov, Alexander A.; Vologzhanina, Anna V.; Odin, Ivan S.; Tret'yakova, Tat'yana P.; Naumov, Sergey V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o870 - o871 |
| a | 6.6258 ± 0.0001 Å |
| b | 11.0019 ± 0.0002 Å |
| c | 13.8592 ± 0.0003 Å |
| α | 110.98 ± 0.001° |
| β | 99.401 ± 0.002° |
| γ | 93.338 ± 0.001° |
| Cell volume | 923.14 ± 0.03 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241218.cif 2241218.hkl |
| 169813 | 2015-10-29 | cif/ hkl/ Adding structures of 2241218 via cif-deposit CGI script. |
2241218.cif 2241218.hkl |
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Users of the data should acknowledge the original authors of the
structural data.