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Information card for entry 4021798
Preview
| Coordinates | 4021798.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7-(4-Bromo-phenyl)-2-oxa-bicyclo[4.1.0]heptane- 7-carboxylic acid methyl ester |
|---|---|
| Formula | C13 H13 Br O3 |
| Calculated formula | C13 H13 Br O3 |
| SMILES | Brc1ccc(cc1)[C@@]1([C@H]2[C@@H]1CCO2)C(=O)OC.Brc1ccc(cc1)[C@]1([C@@H]2[C@H]1CCO2)C(=O)OC |
| Title of publication | Investigation into Factors Influencing Stereoselectivity in the Reactions of Heterocycles with Donor-Acceptor-Substituted Rhodium Carbenoids |
| Authors of publication | Simon J. Hedley; Dominic L. Ventura; Paulina M. Dominiak; Cara L. Nygren; Huw M. L. Davies |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 5349 - 5356 |
| a | 7.2726 ± 0.0002 Å |
| b | 15.5701 ± 0.0005 Å |
| c | 10.5727 ± 0.0003 Å |
| α | 90° |
| β | 102.539 ± 0.001° |
| γ | 90° |
| Cell volume | 1168.65 ± 0.06 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0155 |
| Residual factor for significantly intense reflections | 0.0152 |
| Weighted residual factors for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections included in the refinement | 0.038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
| 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. |
4021798.cif |
| 178395 | 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 4/02/17. |
4021798.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021798.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021798.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. |
4021798.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4021798.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021798.cif |
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Users of the data should acknowledge the original authors of the
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