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Information card for entry 1507056
Preview
| Coordinates | 1507056.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | calixarene |
|---|---|
| Formula | C53 H66 Cl3 N3 O6 |
| Calculated formula | C53 H66 Cl3 N3 O6 |
| SMILES | C1c2cc(cc(c2OC)Cc2cc(cc(c2O)Cc2cc(cc(Cc3cc(cc1c3OC(=O)NC(=O)C(Cl)(Cl)Cl)C(C)(C)C)c2OC)C(C)(C)C)C(C)(C)C)C(C)(C)C.C(#N)C.C(#N)C |
| Title of publication | Selective mono-O-acylation of C2V-symmetrical calix[4]arenediols with acylisocyanates. |
| Authors of publication | Yakovenko, Anton V.; Boyko, Vyacheslav I.; Kushnir, Oleg V.; Tsymbal, Ivan F.; Lipkowski, Janusz; Shivanyuk, Alexander; Kalchenko, Vitaly I. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 16 |
| Pages of publication | 2769 - 2772 |
| a | 12.75 ± 0.003 Å |
| b | 12.54 ± 0.002 Å |
| c | 33.75 ± 0.007 Å |
| α | 90° |
| β | 99.36 ± 0.03° |
| γ | 90° |
| Cell volume | 5324.3 ± 1.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1338 |
| Residual factor for significantly intense reflections | 0.0839 |
| Weighted residual factors for significantly intense reflections | 0.2227 |
| Weighted residual factors for all reflections included in the refinement | 0.2916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
1507056.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. |
1507056.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507056.cif |
| 51645 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507056 via cif-deposit CGI script. |
1507056.cif |
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