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Information card for entry 1505477
Preview
| Coordinates | 1505477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C52 H48 O8 |
|---|---|
| Calculated formula | C52 H48 O8 |
| SMILES | c1(c2cccc1C(c1c(c(ccc1)C(c1c(c(ccc1)C(c1c(c(ccc1)C2c1ccc(C)o1)OC)c1ccc(C)o1)OC)c1ccc(C)o1)OC)c1ccc(C)o1)OC |
| Title of publication | The nucleophilic substitution route. A facile method for the fourfold functionalization of the methylene bridges of calix[4]arene. |
| Authors of publication | Columbus, Ishay; Biali, Silvio E. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 15 |
| Pages of publication | 2927 - 2929 |
| a | 10.613 ± 0.002 Å |
| b | 25.517 ± 0.006 Å |
| c | 16.593 ± 0.004 Å |
| α | 90° |
| β | 101.414 ± 0.004° |
| γ | 90° |
| Cell volume | 4404.7 ± 1.7 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 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 | 0.0701 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1657 |
| Weighted residual factors for all reflections included in the refinement | 0.175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505477.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505477.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505477.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505477.cif |
| 45653 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505477 via cif-deposit CGI script. |
1505477.cif |
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Users of the data should acknowledge the original authors of the
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