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Information card for entry 2019462
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| Coordinates | 2019462.cif |
|---|---|
| Structure factors | 2019462.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-benzyloxycarbonyl-α-aminoisobutyryl-α-aminoisobutyryl-α-aminoisobutyryl-<i>L</i>-alanine <i>tert</i>-butyl ester |
|---|---|
| Formula | C27 H42 N4 O7 |
| Calculated formula | C27 H42 N4 O7 |
| SMILES | O=C(NC(C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)OC(C)(C)C)C)(C)C)(C)C)(C)C)OCc1ccccc1 |
| Title of publication | The peptide <i>Z</i>-Aib-Aib-Aib-<small>L</small>-Ala-OtBu |
| Authors of publication | Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | 405 - 407 |
| a | 9.373 ± 0.0019 Å |
| b | 17.032 ± 0.003 Å |
| c | 19.032 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3038.3 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1355 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019462.cif 2019462.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019462.cif 2019462.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019462.cif 2019462.hkl |
| 108750 | 2014-04-03 | cif/ hkl/ Adding structures of 2019462 via cif-deposit CGI script. |
2019462.cif 2019462.hkl |
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