Information card for entry 2243170
| Chemical name |
2-(4-Benzylbenzylidene)-6,7,8,9-tetrahydro-5<i>H</i>-benzo[7]annulen-5-one |
| Formula |
C25 H22 O2 |
| Calculated formula |
C25 H22 O2 |
| SMILES |
C1(=O)C(=C\c2ccc(cc2)OCc2ccccc2)\CCCc2ccccc12 |
| Title of publication |
Different packing motifs mediated by weak interactions and polymorphism in the crystal structures of five 2-(benzylidene)benzosuberone derivatives |
| Authors of publication |
Seaman, Lewis S.; da Costa, Cristiane F.; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Wardell, James L.; Harrison, William T. A. |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2019 |
| Journal volume |
75 |
| Journal issue |
11 |
| Pages of publication |
1741 - 1747 |
| a |
9.287 ± 0.0002 Å |
| b |
9.8727 ± 0.0002 Å |
| c |
12.2944 ± 0.0003 Å |
| α |
67.098 ± 0.003° |
| β |
81.472 ± 0.002° |
| γ |
61.989 ± 0.003° |
| Cell volume |
915.92 ± 0.05 Å3 |
| Cell temperature |
100 ± 2 K |
| Ambient diffraction temperature |
100 ± 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 |
0.0339 |
| Residual factor for significantly intense reflections |
0.0317 |
| Weighted residual factors for significantly intense reflections |
0.0782 |
| Weighted residual factors for all reflections included in the refinement |
0.0797 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.068 |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2243170.html
