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Information card for entry 2021849
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Coordinates | 2021849.cif |
---|---|
Structure factors | 2021849.hkl |
Original IUCr paper | HTML |
Chemical name | 4-(4-Nitrophenyl)-1,1-diphenylbut-1-en-3-yne |
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Formula | C22 H15 N O2 |
Calculated formula | C22 H15 N O2 |
SMILES | O=N(=O)c1ccc(C#CC=C(c2ccccc2)c2ccccc2)cc1 |
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 | 9.6548 ± 0.0005 Å |
b | 22.2107 ± 0.001 Å |
c | 7.9248 ± 0.0004 Å |
α | 90° |
β | 105.749 ± 0.001° |
γ | 90° |
Cell volume | 1635.6 ± 0.14 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0672 |
Residual factor for significantly intense reflections | 0.0421 |
Weighted residual factors for significantly intense reflections | 0.0898 |
Weighted residual factors for all reflections included in the refinement | 0.0995 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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. |
2021849.cif 2021849.hkl |
245044 | 2019-12-13 | cif/ hkl/ Adding structures of 2021848, 2021849, 2021850 via cif-deposit CGI script. |
2021849.cif 2021849.hkl |
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Users of the data should acknowledge the original authors of the
structural data.