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Information card for entry 2021850
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| Coordinates | 2021850.cif |
|---|---|
| Structure factors | 2021850.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(2-Methylphenyl)-1,1-diphenylbut-1-en-3-yne |
|---|---|
| Formula | C23 H18 |
| Calculated formula | C23 H18 |
| SMILES | C(=CC#Cc1c(cccc1)C)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structures and biological activity of 1,1,4-triphenyl-substituted 1,3-enyne compounds |
| Authors of publication | Pineda, Leslie W.; Arias, María Laura; Cabezas, Jorge A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 87 - 92 |
| a | 14.3054 ± 0.0003 Å |
| b | 5.8354 ± 0.0001 Å |
| c | 19.0365 ± 0.0004 Å |
| α | 90° |
| β | 90.935 ± 0.001° |
| γ | 90° |
| Cell volume | 1588.91 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0715 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247890 (current) | 2020-02-05 | cif/ Updating files of 2021848, 2021849, 2021850 Original log message: Adding full bibliography for 2021848--2021850.cif. |
2021850.cif 2021850.hkl |
| 245044 | 2019-12-13 | cif/ hkl/ Adding structures of 2021848, 2021849, 2021850 via cif-deposit CGI script. |
2021850.cif 2021850.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.