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Information card for entry 1544319
Preview
| Coordinates | 1544319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H76 N10 O20 S4 |
|---|---|
| Calculated formula | C40 H76 N10 O20 S4 |
| SMILES | S(=O)(=O)([O-])c1c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc(c(S(=O)(=O)[O-])c1)c2c34.O=C(NNC(=[NH2+])N)CCCCCCCCCC[NH3+].O.O.O.O=C(NNC(=[NH2+])N)CCCCCCCCCC[NH3+].O.O.O |
| Title of publication | Adaptive Encapsulation of ω-Amino Acids and Their Guanidinium-Amide Congeners. |
| Authors of publication | Feng, Wei-Xu; van der Lee, Arie; Legrand, Yves-Marie; Petit, Eddy; Dumitrescu, Dan; Su, Cheng-Yong; Barboiu, Mihail |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 21 |
| Pages of publication | 5556 - 5559 |
| a | 7.7136 ± 0.0004 Å |
| b | 12.8367 ± 0.0005 Å |
| c | 26.8813 ± 0.0011 Å |
| α | 90° |
| β | 92.503 ± 0.004° |
| γ | 90° |
| Cell volume | 2659.2 ± 0.2 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 | 0.1106 |
| Residual factor for significantly intense reflections | 0.073 |
| Weighted residual factors for significantly intense reflections | 0.212 |
| Weighted residual factors for all reflections included in the refinement | 0.3003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544319.cif |
| 187967 | 2016-11-06 | cif/ Updating files of 1544319, 1544320, 1544321, 1544322, 1544323 Original log message: Adding full bibliography for 1544319--1544323.cif. |
1544319.cif |
| 187430 | 2016-10-20 | cif/ Adding structures of 1544319 via cif-deposit CGI script. |
1544319.cif |
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Users of the data should acknowledge the original authors of the
structural data.