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Information card for entry 7151296
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| Coordinates | 7151296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 5-(4-Methoxybenzylidene)-2-methyl-2-(2-phenylethyl)-1,3- dioxane-4,6-dione |
|---|---|
| Chemical name | 5-(4-Methoxybenzylidene)-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione |
| Formula | C21 H20 O5 |
| Calculated formula | C21 H20 O5 |
| SMILES | c1ccccc1CCC1(C)OC(=O)/C(=C/c2ccc(cc2)OC)C(=O)O1 |
| Title of publication | Synthesis of 5-alkylidene-1,3-dioxane-4,6-diones, an easily accessible family of axially chiral alkenes: preparation in non-racemic form and platinum binding studies. |
| Authors of publication | Casadesus, Meritxell; Coogan, Michael P.; Ooi, Li-Ling |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2006 |
| Journal volume | 4 |
| Journal issue | 20 |
| Pages of publication | 3822 - 3830 |
| a | 9.6549 ± 0.0002 Å |
| b | 12.9703 ± 0.0003 Å |
| c | 14.7696 ± 0.0004 Å |
| α | 90° |
| β | 108.643 ± 0.001° |
| γ | 90° |
| Cell volume | 1752.5 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0899 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151296.cif |
| 180298 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/12. |
7151296.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151296.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151296.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7151296.cif |
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