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Information card for entry 1504272
Preview
| Coordinates | 1504272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (<i>cR</i>)-11,17,23-tri-tert-butyl-5-((<i>S</i>)-4-isopropyl-4,5-dihydrooxazol-2-yl)-4-diphenylphosphoryl- 25,26,27,28-tetrapropoxycalix[4]arene |
|---|---|
| Formula | C73 H98 Cl2 N O7 P |
| Calculated formula | C73 H98 Cl2 N O7 P |
| SMILES | P(=O)(c1ccccc1)(c1c2c(OCCC)c(cc1C1OC[C@@H](N=1)C(C)C)Cc1c(OCCC)c(cc(c1)C(C)(C)C)Cc1cc(cc(Cc3c(OCCC)c(cc(C(C)(C)C)c3)C2)c1OCCC)C(C)(C)C)c1ccccc1.OCC.ClCCl |
| Title of publication | An asymmetric ortholithiation approach to inherently chiral calix[4]arenes. |
| Authors of publication | Herbert, Simon A.; Arnott, Gareth E. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 21 |
| Pages of publication | 4986 - 4989 |
| a | 13.662 ± 0.0003 Å |
| b | 20.5772 ± 0.0004 Å |
| c | 24.4019 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6860 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.076 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1423 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1504272.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. |
1504272.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504272.cif |
| 39560 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504272 via cif-deposit CGI script. |
1504272.cif |
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