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Information card for entry 2200647
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| Coordinates | 2200647.cif |
|---|---|
| Structure factors | 2200647.hkl |
| Original IUCr paper | HTML |
| Common name | Cinnamonylaceton |
|---|---|
| Chemical name | 6-phenyl-hex-5-ene-2,3-dione |
| Formula | C12 H12 O2 |
| Calculated formula | C12 H12 O2 |
| SMILES | OC(=C\C(=O)C)/C=C/c1ccccc1 |
| Title of publication | Orthorhombic form of 6-phenylhex-5-ene-2,4-dione |
| Authors of publication | Arrieta, Antonio F.; Arvid Mostad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 12 |
| Pages of publication | o1198 - o1199 |
| a | 8.9118 ± 0.0018 Å |
| b | 9.4953 ± 0.0019 Å |
| c | 23.628 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1999.4 ± 0.7 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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