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Information card for entry 4024958
Preview
| Coordinates | 4024958.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 Br2 N |
|---|---|
| Calculated formula | C12 H13 Br2 N |
| SMILES | Br[C@@H]1C2N(CC1[C@H]2Br)Cc1ccccc1 |
| Title of publication | 5(6)-anti-Substituted-2-azabicyclo[2.1.1]hexanes: A Nucleophilic Displacement Route |
| Authors of publication | Grant R. Krow; Ram Edupuganti; Deepa Gandla; Amit Choudhary; Guoliang Lin; Philip E. Sonnet; Charles DeBrosse; Charles W. Ross; Kevin C. Cannon; Ronald T. Raines |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 8232 - 8242 |
| a | 7.2022 ± 0.0009 Å |
| b | 10.808 ± 0.0013 Å |
| c | 15.863 ± 0.002 Å |
| α | 90° |
| β | 99.586 ± 0.002° |
| γ | 90° |
| Cell volume | 1217.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0343 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0717 |
| Weighted residual factors for all reflections included in the refinement | 0.0759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287935 (current) | 2023-12-01 | cif/ (antanas@oposumas) Removed extra leading underscore symbols ('_') from data names in entries 1531937, 4024958, 4084808, 7105247, 7105394, 7224994, 7246619, 8107201. |
4024958.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. |
4024958.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024958.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024958.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. |
4024958.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. |
4024958.cif |
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