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Information card for entry 1529869
Preview
| Coordinates | 1529869.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C67 H63 N8 O6 P3 |
|---|---|
| Calculated formula | C67 H63 N8 O6 P3 |
| SMILES | P(=O)(Nc1cc2C(=O)N(c3cc(NP(=O)(c4ccccc4)c4ccccc4)cc(C(=O)N(c4cc(C(=O)N(c(c1)c2)CC)cc(NP(=O)(c1ccccc1)c1ccccc1)c4)CC)c3)CC)(c1ccccc1)c1ccccc1.C(#N)C.CC#N |
| 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 | 13.731 ± 0.003 Å |
| b | 14.962 ± 0.003 Å |
| c | 15.117 ± 0.003 Å |
| α | 94.572 ± 0.003° |
| β | 91.24 ± 0.003° |
| γ | 101.538 ± 0.003° |
| Cell volume | 3031 ± 1.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0903 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1387 |
| Weighted residual factors for all reflections included in the refinement | 0.1572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
1529869.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. |
1529869.cif |
| 154523 | 2015-09-05 | cif/ Adding structures of 1529867, 1529868, 1529869, 1529870, 1529871, 1529872 via cif-deposit CGI script. |
1529869.cif |
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Users of the data should acknowledge the original authors of the
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