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Information card for entry 1506926
Preview
| Coordinates | 1506926.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 9,9-difluoro-1-(morpholin-1-yl)bicyclo[6.1.0]nonane hydrobromide |
|---|---|
| Formula | C13 H22 Br F2 N O |
| Calculated formula | C13 H22 Br F2 N O |
| SMILES | [C@@]12([C@H](CCCCCC1)C2(F)F)[NH+]1CCOCC1.[Br-].[C@]12([C@@H](CCCCCC1)C2(F)F)[NH+]1CCOCC1.[Br-] |
| Title of publication | Synthesis and properties of gem-(difluorocyclopropyl)amine derivatives of bicyclo[n.1.0]alkanes. |
| Authors of publication | Nowak, Ireneusz; Cannon, John F.; Robins, Morris J. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 25 |
| Pages of publication | 4767 - 4770 |
| a | 12.6119 ± 0.0008 Å |
| b | 7.2008 ± 0.0006 Å |
| c | 16.4798 ± 0.0013 Å |
| α | 90° |
| β | 108.231 ± 0.006° |
| γ | 90° |
| Cell volume | 1421.5 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKalpha |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506926.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1506926.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506926.cif |
| 51548 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506922, 1506923, 1506924, 1506925, 1506926 via cif-deposit CGI script. |
1506926.cif |
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Users of the data should acknowledge the original authors of the
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