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Information card for entry 2243248
Preview
Coordinates | 2243248.cif |
---|---|
Structure factors | 2243248.hkl |
Original IUCr paper | HTML |
Chemical name | (<i>E</i>)-5-(4-Methylphenyl)-1-(pyridin-2-yl)pent-2-en-4-yn-1-one |
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Formula | C17 H13 N O |
Calculated formula | C17 H13 N O |
SMILES | O=C(/C=C/C#Cc1ccc(cc1)C)c1ncccc1 |
Title of publication | Crystal structures of (<i>E</i>)-5-(4-methylphenyl)-1-(pyridin-2-yl)pent-2-en-4-yn-1-one and [3,4-bis(phenylethynyl)cyclobutane-1,2-diyl]bis(pyridin-2-ylmethanone) |
Authors of publication | Ushakov, Ivan E.; Odin, Ivan S.; Gloukhov, Pavel A.; Golovanov, Alexander A.; Dorovatovskii, Pavel V.; Vologzhanina, Anna V. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2020 |
Journal volume | 76 |
Journal issue | 2 |
Pages of publication | 192 - 196 |
a | 14.859 ± 0.003 Å |
b | 17.747 ± 0.004 Å |
c | 9.995 ± 0.002 Å |
α | 90° |
β | 101.06 ± 0.03° |
γ | 90° |
Cell volume | 2586.8 ± 1 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.0776 |
Residual factor for significantly intense reflections | 0.0601 |
Weighted residual factors for significantly intense reflections | 0.1427 |
Weighted residual factors for all reflections included in the refinement | 0.1574 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.80248 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
246861 (current) | 2020-01-15 | cif/ hkl/ Adding structures of 2243248, 2243249 via cif-deposit CGI script. |
2243248.cif 2243248.hkl |
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Users of the data should acknowledge the original authors of the
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