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Information card for entry 1529867
Preview
| Coordinates | 1529867.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H60 Cl9 N6 O6 P3 |
|---|---|
| Calculated formula | C66 H60 Cl9 N6 O6 P3 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.P(=O)(Nc1cc2N(CC)C(=O)c3cc(N(C(=O)c4cc(N(C(=O)c(c2)c1)CC)cc(NP(=O)(c1ccccc1)c1ccccc1)c4)CC)cc(NP(=O)(c1ccccc1)c1ccccc1)c3)(c1ccccc1)c1ccccc1 |
| Title of publication | Control of a Chiral Property of a Calix[3]aramide: The Racemization Suppressed by Intramolecular Cyclic Hydrogen Bonds and DMSO-H2O System-Induced Spontaneous Resolution. |
| Authors of publication | Katagiri, Kosuke; Komagawa, Shinsuke; Uchiyama, Masanobu; Yamaguchi, Kentaro; Azumaya, Isao |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3650 - 3653 |
| a | 17.622 ± 0.005 Å |
| b | 17.622 ± 0.005 Å |
| c | 37.634 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 10121 ± 5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.088 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529867.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529867.cif |
| 154523 | 2015-09-05 | cif/ Adding structures of 1529867, 1529868, 1529869, 1529870, 1529871, 1529872 via cif-deposit CGI script. |
1529867.cif |
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Users of the data should acknowledge the original authors of the
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