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Information card for entry 4022916
Preview
| Coordinates | 4022916.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H64 Cl3 O2 |
|---|---|
| Calculated formula | C61 H65 Cl3 O2 |
| SMILES | ClC(Cl)Cl.O1c2c3cc(cc2Cc2cc(cc4c2C(=C\c2ccccc2)\Oc2c(C4)cc(cc2Cc2cc(cc4c2[C@H]1[C@@H]([C@H]34)c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.O1c2c3cc(cc2Cc2cc(cc4c2C(=C\c2ccccc2)\Oc2c(C4)cc(cc2Cc2cc(cc4c2[C@@H]1[C@H]([C@@H]34)c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C |
| Title of publication | Photochemical Cycloisomerizations via 7-exo-dig Reactions on a Calix[4]arene Scaffold |
| Authors of publication | Hassan Al-Saraierh; David O. Miller; Paris E. Georghiou |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 4532 - 4535 |
| a | 13.008 ± 0.003 Å |
| b | 24.042 ± 0.004 Å |
| c | 17.079 ± 0.003 Å |
| α | 90° |
| β | 106.986 ± 0.007° |
| γ | 90° |
| Cell volume | 5108.4 ± 1.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2157 |
| Residual factor for significantly intense reflections | 0.1636 |
| Weighted residual factors for significantly intense reflections | 0.3557 |
| Weighted residual factors for all reflections included in the refinement | 0.3895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178408 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/29. |
4022916.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022916.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022916.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022916.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022916.cif |
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Users of the data should acknowledge the original authors of the
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