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Information card for entry 1506923
Preview
| Coordinates | 1506923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,3-benzo-7,7-difluoro-1-(morpholin-4-yl)bicyclo[4.1.0]heptane |
|---|---|
| Formula | C15 H17 F2 N O |
| Calculated formula | C15 H17 F2 N O |
| SMILES | C1([C@]2([C@@H]1CCc1ccccc21)N1CCOCC1)(F)F.C1([C@@]2([C@H]1CCc1ccccc21)N1CCOCC1)(F)F |
| 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 | 9.6971 ± 0.0007 Å |
| b | 15.91 ± 0.0017 Å |
| c | 8.8887 ± 0.0012 Å |
| α | 90° |
| β | 107.646 ± 0.009° |
| γ | 90° |
| Cell volume | 1306.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKalpha |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506923.cif |
| 176729 | 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. |
1506923.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506923.cif |
| 51548 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506922, 1506923, 1506924, 1506925, 1506926 via cif-deposit CGI script. |
1506923.cif |
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Users of the data should acknowledge the original authors of the
structural data.