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Information card for entry 1558437
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| Coordinates | 1558437.cif |
|---|---|
| Structure factors | 1558437.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(<i>E</i>)-3-(4-Methylphenyl)-3-oxoprop-1-en-1-yl]benzonitrile |
|---|---|
| Formula | C17 H13 N O |
| Calculated formula | C17 H13 N O |
| SMILES | O=C(/C=C/c1ccc(cc1)C#N)c1ccc(cc1)C |
| Title of publication | 4-[(<i>E</i>)-3-(4-Methylphenyl)-3-oxoprop-1-en-1-yl]benzonitrile |
| Authors of publication | Arunkumar, Dandavathi; Samshuddin, Seranthimata; Ansar, Mhammed; Mague, Joel T.; Ramli, Youssef |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | x200800 |
| a | 5.8686 ± 0.0002 Å |
| b | 7.4955 ± 0.0003 Å |
| c | 15.2792 ± 0.0005 Å |
| α | 102.195 ± 0.002° |
| β | 90.649 ± 0.002° |
| γ | 90.454 ± 0.002° |
| Cell volume | 656.86 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0669 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1785 |
| Weighted residual factors for all reflections included in the refinement | 0.188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253516 (current) | 2020-06-27 | cif/ hkl/ Adding structures of 1558437 via cif-deposit CGI script. |
1558437.cif 1558437.hkl |
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Users of the data should acknowledge the original authors of the
structural data.