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Information card for entry 1549781
Preview
| Coordinates | 1549781.cif |
|---|---|
| Structure factors | 1549781.hkl |
| Original IUCr paper | HTML |
| Chemical name | 8-Methyl-16-oxapentacyclo[6.6.5.0^1,18^.0^2,7^.0^9,14^]nonadeca-2,4,6,9(14),10,12,18-heptaen-15-one |
|---|---|
| Formula | C19 H14 O2 |
| Calculated formula | C19 H14 O2 |
| SMILES | O1CC2=CC3(C)c4c(C2(c2ccccc32)C1=O)cccc4 |
| Title of publication | 10-Methyl-9,11-annulated dibenzobarrelene |
| Authors of publication | Devassia, Tomson; Mathew, Eason M.; Sithambaresan, M.; Unnikrishnan, P. A.; Kurup, M. R. Prathapachandra |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 8 |
| Pages of publication | x181102 |
| a | 19.7403 ± 0.001 Å |
| b | 9.3294 ± 0.0003 Å |
| c | 15.0595 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2773.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209562 (current) | 2018-08-11 | cif/ hkl/ Adding structures of 1549781 via cif-deposit CGI script. |
1549781.cif 1549781.hkl |
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Users of the data should acknowledge the original authors of the
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