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Information card for entry 4101249
Preview
| Coordinates | 4101249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | boecp1 |
|---|---|
| Formula | C42 H58 O12 |
| Calculated formula | C42 H58 O12 |
| Title of publication | Toward the development of a general chiral auxiliary. A total synthesis of (+)-tetronolide via a tandem ketene-trapping [4 + 2] cycloaddition strategy. |
| Authors of publication | Boeckman, Jr, Robert K; Shao, Pengcheng; Wrobleski, Stephen T; Boehmler, Debra J; Heintzelman, Geoffrey R; Barbosa, Antonio J |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Journal issue | 32 |
| Pages of publication | 10572 - 10588 |
| a | 12.2516 ± 0.0002 Å |
| b | 12.8193 ± 0.0002 Å |
| c | 24.8929 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3909.6 ± 0.1 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4101249.cif |
| 178758 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/12. |
4101249.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101249.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101249.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. |
4101249.cif |
| 396 | 2008-06-20 | Adding new CIF files from J-Am-Chem-Soc-2006/. |
4101249.cif |
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Users of the data should acknowledge the original authors of the
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