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Information card for entry 1506922
Preview
| Coordinates | 1506922.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2,3-benzo-7,7-difluoro-1-(morpholin-4-yl)bicyclo[4.1.0]heptane hydrochloride |
|---|---|
| Formula | C15 H18 Cl F2 N O |
| Calculated formula | C15 H18 Cl F2 N O |
| SMILES | C1([C@@H]2CCc3ccccc3[C@]12[NH+]1CCOCC1)(F)F.[Cl-] |
| 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 | 14.7787 ± 0.0008 Å |
| b | 11.8125 ± 0.001 Å |
| c | 8.9824 ± 0.0005 Å |
| α | 90° |
| β | 116.602 ± 0.005° |
| γ | 90° |
| Cell volume | 1402.09 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
1506922.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506922.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. |
1506922.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506922.cif |
| 51548 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506922, 1506923, 1506924, 1506925, 1506926 via cif-deposit CGI script. |
1506922.cif |
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Users of the data should acknowledge the original authors of the
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