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Information card for entry 2243913
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| Coordinates | 2243913.cif |
|---|---|
| Structure factors | 2243913.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(4-Methoxyphenyl)-3-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one |
|---|---|
| Formula | C19 H16 O3 |
| Calculated formula | C19 H16 O3 |
| SMILES | C(=O)(/C=C/c1ccc(cc1)OC)c1ccc(cc1)OCC#C |
| Title of publication | Formation of 1-(thiazol-2-yl)-4,5-dihydropyrazoles from simple precursors: synthesis, spectroscopic characterization and the structures of an intermediate and two products |
| Authors of publication | Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| a | 8.643 ± 0.0015 Å |
| b | 9.9526 ± 0.0016 Å |
| c | 10.0677 ± 0.0018 Å |
| α | 79.039 ± 0.006° |
| β | 70.124 ± 0.006° |
| γ | 68.366 ± 0.005° |
| Cell volume | 755 ± 0.2 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0935 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1317 |
| Weighted residual factors for all reflections included in the refinement | 0.1623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269102 (current) | 2021-09-11 | cif/ hkl/ Adding structures of 2243913, 2243914, 2243915 via cif-deposit CGI script. |
2243913.cif 2243913.hkl |
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Users of the data should acknowledge the original authors of the
structural data.