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Information card for entry 2237638
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| Coordinates | 2237638.cif |
|---|---|
| Structure factors | 2237638.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Iodo-3,3-diphenyloctahydrobenzofuran |
|---|---|
| Formula | C20 H21 I O |
| Calculated formula | C20 H21 I O |
| SMILES | I[C@H]1[C@@H]2OCC([C@@H]2CCC1)(c1ccccc1)c1ccccc1.I[C@@H]1[C@H]2OCC([C@H]2CCC1)(c1ccccc1)c1ccccc1 |
| Title of publication | 7-Iodo-3,3-diphenyloctahydrobenzofuran |
| Authors of publication | Sohail, Muhammad; Yao-Feng, Wang; Qi, Wang; Chen, Fu-Xue |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o585 |
| a | 11.4082 ± 0.0018 Å |
| b | 12.523 ± 0.002 Å |
| c | 14.007 ± 0.003 Å |
| α | 73.306 ± 0.008° |
| β | 71.646 ± 0.008° |
| γ | 64.945 ± 0.007° |
| Cell volume | 1692.8 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0567 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181298 (current) | 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 2/23/76. |
2237638.cif 2237638.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. |
2237638.cif 2237638.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237638.cif 2237638.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237638.cif 2237638.hkl |
| 85378 | 2013-05-07 | cif/ Adding structures of 2237638 via cif-deposit CGI script. |
2237638.cif |
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Users of the data should acknowledge the original authors of the
structural data.