Information card for entry 2101246
| Formula |
C21 H24 N2 O4 |
| Calculated formula |
C21 H24 N2 O4 |
| SMILES |
O(C)c1cc2c(N(C3(Oc4c(N=C3)c(OC)cc(OC)c4)C2(C)C)C)cc1 |
| Title of publication |
Structure of three novel photochromic compounds; X-ray crystallographic and theoretical studies |
| Authors of publication |
Crano, J.; Knowles, D.; Kwiatkowski, P.; Flood, T.; Ross, R.; Chiang, L.; Lasch, J.; Chadha, R.; Siuzdak, G. |
| Journal of publication |
Acta Crystallographica Section B |
| Year of publication |
1994 |
| Journal volume |
50 |
| Journal issue |
6 |
| Pages of publication |
772 - 779 |
| a |
8.025 ± 0.002 Å |
| b |
12.415 ± 0.003 Å |
| c |
19.319 ± 0.004 Å |
| α |
90° |
| β |
99.31 ± 0.02° |
| γ |
90° |
| Cell volume |
1899.4 ± 0.8 Å3 |
| Cell temperature |
173 K |
| Number of distinct elements |
4 |
| Hermann-Mauguin space group symbol |
P 1 21/c 1 |
| Hall space group symbol |
-P 2ybc |
| Residual factor for significantly intense reflections |
0.0486 |
| Weighted residual factors for significantly intense reflections |
0.0749 |
| Goodness-of-fit parameter for significantly intense reflections |
1.56 |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2101246.html
