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Information card for entry 1543903
Preview
| Coordinates | 1543903.cif |
|---|---|
| Structure factors | 1543903.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3-(2,5-Difluorophenyl)-1-phenylprop-2-en-1-one |
|---|---|
| Formula | C15 H10 F2 O |
| Calculated formula | C15 H10 F2 O |
| SMILES | Fc1c(cc(F)cc1)/C=C/C(=O)c1ccccc1 |
| Title of publication | (<i>E</i>)-3-(2,5-Difluorophenyl)-1-phenylprop-2-en-1-one |
| Authors of publication | Santos de Barros, Leonardo; Ramalho Freitas, Maria Clara; Rangel Campos, Vinícius; Assis da Silva, Francisco; Netto-Ferreira, José Carlos; Cesarin-Sobrinho, Darí |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 8 |
| Pages of publication | x161295 |
| a | 4.2926 ± 0.0004 Å |
| b | 17.7983 ± 0.0013 Å |
| c | 14.8522 ± 0.0013 Å |
| α | 90° |
| β | 94.757 ± 0.004° |
| γ | 90° |
| Cell volume | 1130.81 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0677 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185845 (current) | 2016-08-17 | cif/ hkl/ Adding structures of 1543903 via cif-deposit CGI script. |
1543903.cif 1543903.hkl |
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Users of the data should acknowledge the original authors of the
structural data.