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Information card for entry 4024930
Preview
| Coordinates | 4024930.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 N2 O6 |
|---|---|
| Calculated formula | C18 H22 N2 O6 |
| SMILES | O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)OC[C@@]1([C@@H](CC(=C(C1)C)C)C)C.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)OC[C@]1([C@H](CC(=C(C1)C)C)C)C |
| Title of publication | Investigation on Lewis Acid Mediated Diels-Alder Reactions of 2-Phosphono-2-alkenoates. Application to Total Synthesis of (\±)-α-Alasken-8-one via Reductive Alkylation of Resulting Adduct |
| Authors of publication | Chuan-Cheng Liao; Jia-Liang Zhu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 7873 - 7884 |
| a | 15.063 ± 0.004 Å |
| b | 16.8 ± 0.004 Å |
| c | 7.1328 ± 0.0018 Å |
| α | 90° |
| β | 90.619 ± 0.005° |
| γ | 90° |
| Cell volume | 1804.9 ± 0.8 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0786 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1591 |
| Weighted residual factors for all reflections included in the refinement | 0.1759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation probe | x-ray |
| 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. |
4024930.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4024930.cif |
| 178428 | 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 4/02/49. |
4024930.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024930.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024930.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. |
4024930.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024930.cif |
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Users of the data should acknowledge the original authors of the
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