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Information card for entry 1548731
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| Coordinates | 1548731.cif |
|---|---|
| Structure factors | 1548731.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-(3-Oxo-3-phenylprop-1-enyl)thiophene-3-carbaldehyde |
|---|---|
| Formula | C14 H10 O2 S |
| Calculated formula | C14 H10 O2 S |
| SMILES | s1c(/C=C/C(=O)c2ccccc2)c(C=O)cc1 |
| Title of publication | (<i>E</i>)-2-(3-Oxo-3-phenylprop-1-enyl)thiophene-3-carbaldehyde |
| Authors of publication | Elumalai, K.; Raja, R.; Karunakaran, Jayachandran; Mohanakrishnan, Arasambattu K.; Murugesan, K. Sakthi |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180041 |
| a | 10.4355 ± 0.0004 Å |
| b | 8.6955 ± 0.0004 Å |
| c | 25.7106 ± 0.0009 Å |
| α | 90° |
| β | 95.42 ± 0.003° |
| γ | 90° |
| Cell volume | 2322.6 ± 0.16 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0614 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205438 (current) | 2018-01-20 | cif/ hkl/ Adding structures of 1548731 via cif-deposit CGI script. |
1548731.cif 1548731.hkl |
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Users of the data should acknowledge the original authors of the
structural data.