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Information card for entry 1516737
Preview
| Coordinates | 1516737.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N-acetyl-L-phe-methylester/Beta-Cyclodextrin |
|---|---|
| Formula | C108 H170 N2 O102 |
| Calculated formula | C108 H98 N2 O101 |
| Title of publication | Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study. |
| Authors of publication | Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2006 |
| Journal volume | 110 |
| Journal issue | 51 |
| Pages of publication | 26375 - 26387 |
| a | 17.915 ± 0.002 Å |
| b | 15.405 ± 0.003 Å |
| c | 15.542 ± 0.002 Å |
| α | 103.04 ± 0.01° |
| β | 113.35 ± 0.01° |
| γ | 99.15 ± 0.01° |
| Cell volume | 3685.5 ± 1.1 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.0832 |
| Weighted residual factors for significantly intense reflections | 0.22 |
| Weighted residual factors for all reflections included in the refinement | 0.2503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1516737.cif |
| 118739 | 2014-06-30 | cif/ Adding structures of 1516734, 1516735, 1516736, 1516737, 1516738, 1516739 via cif-deposit CGI script. |
1516737.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.