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Information card for entry 2239007
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| Coordinates | 2239007.cif |
|---|---|
| Structure factors | 2239007.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 16-Oxapentacyclo[6.6.5.0^1,18^.0^2,7^.0^9,14^]nonadeca-2,4,6,9,11,13,18-heptaen-15-one |
|---|---|
| Formula | C18 H12 O2 |
| Calculated formula | C18 H12 O2 |
| SMILES | O=C1OCC2=CC3c4ccccc4C12c1c3cccc1 |
| Title of publication | 16-Oxapentacyclo[6.6.5.0^1,18^.0^2,7^.0^9,14^]nonadeca-2,4,6,9,11,13,18-heptaen-15-one |
| Authors of publication | Mathew, Eason M.; Sithambaresan, M.; Unnikrishnan, P. A.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o114 |
| a | 9.351 ± 0.001 Å |
| b | 13.8153 ± 0.0016 Å |
| c | 10.1514 ± 0.0009 Å |
| α | 90° |
| β | 105.295 ± 0.004° |
| γ | 90° |
| Cell volume | 1265 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239007.cif 2239007.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239007.cif 2239007.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239007.cif 2239007.hkl |
| 104839 | 2014-03-11 | cif/ hkl/ Adding structures of 2239007 via cif-deposit CGI script. |
2239007.cif 2239007.hkl |
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