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Information card for entry 2241656
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| Coordinates | 2241656.cif |
|---|---|
| Structure factors | 2241656.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3- (2-Chloro-6-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C16 H11 Cl F2 O2 |
| Calculated formula | C16 H11 Cl F2 O2 |
| SMILES | Clc1cccc(F)c1/C=C/C(=O)c1cc(F)c(OC)cc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-(2-chloro-6-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one |
| Authors of publication | Hassan, Nur Hafiq Hanif; Abdullah, Amzar Ahlami; Arshad, Suhana; Khalib, Nuridayanti Che; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 716 - 719 |
| a | 9.0832 ± 0.0013 Å |
| b | 11.1072 ± 0.0013 Å |
| c | 13.9564 ± 0.0017 Å |
| α | 90° |
| β | 102.027 ± 0.003° |
| γ | 90° |
| Cell volume | 1377.1 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182296 (current) | 2016-04-28 | cif/ hkl/ Adding structures of 2241656 via cif-deposit CGI script. |
2241656.cif 2241656.hkl |
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Users of the data should acknowledge the original authors of the
structural data.