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Information card for entry 4022023
Preview
| Coordinates | 4022023.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Methyl aceric acid dimer |
|---|---|
| Chemical name | Dimethyl (2S,3R,3aS,4aS,6S,7R,7aS,8aS)-3,7-dihydroxy-2,6-dimethyl- hexahydro-1,4,5,8-tetraoxa-s-indacene-3,7-dicarboxylate |
| Formula | C14 H22 O11 |
| Calculated formula | C14 H22 O11 |
| SMILES | [C@]1([C@H]2[C@@H](O[C@H]1C)O[C@@H]1[C@H](O2)O[C@H]([C@]1(O)C(=O)OC)C)(O)C(=O)OC.O |
| Title of publication | De Novo Synthesis of Aceric Acid and an Aceric Acid Building Block |
| Authors of publication | Mattie S. M. Timmer; Bridget L. Stocker; Peter H. Seeberger |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 8294 - 8297 |
| a | 7.1422 ± 0.0003 Å |
| b | 11.0909 ± 0.0004 Å |
| c | 21.2039 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1679.63 ± 0.11 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0372 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4022023.cif |
| 178398 | 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 4/02/20. |
4022023.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4022023.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022023.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022023.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022023.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4022023.cif |
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Users of the data should acknowledge the original authors of the
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