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Information card for entry 2241157
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| Coordinates | 2241157.cif |
|---|---|
| Structure factors | 2241157.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{2,4-Diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene}acetonitrile |
|---|---|
| Formula | C22 H22 N2 |
| Calculated formula | C22 H22 N2 |
| SMILES | N1[C@H]([C@@H]2C(=CC#N)[C@H]([C@H]1c1ccccc1)CCC2)c1ccccc1 |
| Title of publication | Crystal structure of 2-(2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetonitrile |
| Authors of publication | Priya, K.; Saravanan, K.; Kabilan, S.; Selvanayagam, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o792 - o793 |
| a | 7.9672 ± 0.0005 Å |
| b | 8.3129 ± 0.0005 Å |
| c | 13.6069 ± 0.0008 Å |
| α | 89.607 ± 0.004° |
| β | 81.886 ± 0.004° |
| γ | 84.469 ± 0.004° |
| Cell volume | 888 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241157.cif 2241157.hkl |
| 158404 | 2015-09-26 | cif/ hkl/ Adding structures of 2241157 via cif-deposit CGI script. |
2241157.cif 2241157.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.