Information card for entry 2101245
Formula |
C20 H22 N2 O3 |
Calculated formula |
C20 H22 N2 O3 |
SMILES |
COc1cc(OC)c2c(c1)OC1(C=N2)N(C)c2c(C1(C)C)cccc2 |
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 |
12.151 ± 0.002 Å |
b |
12.09 ± 0.004 Å |
c |
24.836 ± 0.004 Å |
α |
90° |
β |
90.31 ± 0.01° |
γ |
90° |
Cell volume |
3648.5 ± 1.5 Å3 |
Cell temperature |
296 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 |
0.063 |
Weighted residual factors for significantly intense reflections |
0.0794 |
Goodness-of-fit parameter for significantly intense reflections |
2.43 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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The link is:
https://www.crystallography.net/2101245.html