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Information card for entry 2240095
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| Coordinates | 2240095.cif |
|---|---|
| Structure factors | 2240095.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,7-Diallylpentacyclo[5.4.0.0^2,6^. 0^3,10^.0^5,9^]undecane-8,11-dione |
|---|---|
| Formula | C17 H18 O2 |
| Calculated formula | C17 H18 O2 |
| SMILES | O=C1[C@@]2([C@@H]3[C@@H]4[C@H]1[C@@H]1C(=O)[C@]2([C@H]3[C@@H]1C4)CC=C)CC=C |
| Title of publication | Crystal structures of 3,6-diallyltetracyclo[6.3.0.0^4,11^.0^5,9^]undeca-2,7-dione and 1,7-diallylpentacyclo[5.4.0.0^2,6^. 0^3,10^.0^5,9^]undecane-8,11-dione: allylated caged compounds |
| Authors of publication | Kotha, Sambasivarao; Seema, Vital; Deodhar, Deepak; Shaikh, Mobin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 410 - 414 |
| a | 8.7041 ± 0.0005 Å |
| b | 18.3992 ± 0.0009 Å |
| c | 9.0906 ± 0.0006 Å |
| α | 90° |
| β | 113.043 ± 0.007° |
| γ | 90° |
| Cell volume | 1339.69 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0824 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1774 |
| Weighted residual factors for all reflections included in the refinement | 0.188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211196 (current) | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
2240095.cif 2240095.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240095.cif 2240095.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240095.cif 2240095.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240095.cif 2240095.hkl |
| 125875 | 2014-10-26 | cif/ hkl/ Adding structures of 2240094, 2240095 via cif-deposit CGI script. |
2240095.cif 2240095.hkl |
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Users of the data should acknowledge the original authors of the
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