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Information card for entry 4025987
Preview
| Coordinates | 4025987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-(2,6-dimethoxyphenyl)-2-oxopropyl acetate |
|---|---|
| Formula | C13 H16 O5 |
| Calculated formula | C13 H16 O5 |
| SMILES | O(C(c1c(OC)cccc1OC)C(=O)C)C(=O)C |
| Title of publication | Gold-Catalyzed Regioselective Hydration of Propargyl Acetates Assisted by a Neighboring Carbonyl Group: Access to α-Acyloxy Methyl Ketones and Synthesis of (\±)-Actinopolymorphol B |
| Authors of publication | Nayan Ghosh; Sanatan Nayak; Akhila K. Sahoo |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 500 - 511 |
| a | 6.9349 ± 0.0007 Å |
| b | 23.64 ± 0.003 Å |
| c | 8.4832 ± 0.0009 Å |
| α | 90° |
| β | 111.194 ± 0.002° |
| γ | 90° |
| Cell volume | 1296.7 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025987.cif |
| 178438 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59. |
4025987.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025987.cif |
| 37396 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4025987 via cif-deposit CGI script. |
4025987.cif |
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Users of the data should acknowledge the original authors of the
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