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Information card for entry 2022273
Preview
| Coordinates | 2022273.cif |
|---|---|
| Structure factors | 2022273.hkl |
| Original IUCr paper | HTML |
| Common name | Z‒Gly‒Aib‒Gly‒Aib‒OH |
|---|---|
| Chemical name | <i>N</i>-(Benzoyloxycarbonyl)glycyl-α-aminoisobutyrylglycyl-α-aminoisobutyric acid |
| Formula | C20 H30 N4 O8 |
| Calculated formula | C20 H30 N4 O8 |
| SMILES | c1(ccccc1)COC(=O)NCC(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)O.O |
| Title of publication | Removing the C-terminal protecting group enlarges the crystal size: Z‒(Gly‒Aib)~2~‒OH·H~2~O |
| Authors of publication | Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 12 |
| a | 11.071 ± 0.002 Å |
| b | 18.892 ± 0.004 Å |
| c | 13.115 ± 0.003 Å |
| α | 90° |
| β | 123.29 ± 0.03° |
| γ | 90° |
| Cell volume | 2292.9 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0394 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54181 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259056 (current) | 2020-11-10 | cif/ hkl/ Adding structures of 2022273 via cif-deposit CGI script. |
2022273.cif 2022273.hkl |
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