Information card for entry 4505430
| Common name |
cββ.EtOH |
| Chemical name |
5H,11H-Dibenzo[b,f][1,5]diazocine-6,12-dione, Ethanol solvate |
| Formula |
C16 H16 N2 O3 |
| Calculated formula |
C16 H13 N2 O3 |
| SMILES |
O=C1Nc2c(C(=O)Nc3c1cccc3)cccc2.OCC |
| Title of publication |
Exploring Hydrogen-Bonded Structures: Synthesis and X-ray Crystallographic Screening of a Cisoid Cyclic Dipeptide Mini-Library |
| Authors of publication |
Gordon-Wylie, Scott W.; Teplin, Eleanor; Morris, James C.; Trombley, Margaret I.; McCarthy, Sean M.; Cleaver, William M.; Clark, George R. |
| Journal of publication |
Crystal Growth & Design |
| Year of publication |
2004 |
| Journal volume |
4 |
| Journal issue |
4 |
| Pages of publication |
789 |
| a |
8.6356 ± 0.0001 Å |
| b |
8.6643 ± 0.0001 Å |
| c |
11.5906 ± 0.0001 Å |
| α |
86.968 ± 0.001° |
| β |
75.51 ± 0.001° |
| γ |
63.216 ± 0.001° |
| Cell volume |
747.757 ± 0.016 Å3 |
| Cell temperature |
150 ± 2 K |
| Ambient diffraction temperature |
150 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0524 |
| Residual factor for significantly intense reflections |
0.0457 |
| Weighted residual factors for significantly intense reflections |
0.1209 |
| Weighted residual factors for all reflections included in the refinement |
0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.156 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/4505430.html
