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Information card for entry 2240489
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| Coordinates | 2240489.cif |
|---|---|
| Structure factors | 2240489.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-Benzyloxycarbonyl-β-glycylglycylglycine benzyl ester |
|---|---|
| Formula | C22 H25 N3 O6 |
| Calculated formula | C22 H25 N3 O6 |
| SMILES | O=C(NCC(=O)NCC(=O)OCc1ccccc1)CCNC(=O)OCc1ccccc1 |
| Title of publication | The tripeptide <i>N</i>-Cbz-βGly-Gly-Gly-Obz |
| Authors of publication | Nicholas, Sumesh |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o240 - o241 |
| a | 24.713 ± 0.003 Å |
| b | 9.6794 ± 0.001 Å |
| c | 8.9445 ± 0.001 Å |
| α | 90° |
| β | 92.257 ± 0.005° |
| γ | 90° |
| Cell volume | 2137.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1399 |
| Residual factor for significantly intense reflections | 0.0958 |
| Weighted residual factors for significantly intense reflections | 0.2792 |
| Weighted residual factors for all reflections included in the refinement | 0.3257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240489.cif 2240489.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240489.cif 2240489.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240489.cif 2240489.hkl |
| 134010 | 2015-03-18 | cif/ hkl/ Adding structures of 2240489 via cif-deposit CGI script. |
2240489.cif 2240489.hkl |
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Users of the data should acknowledge the original authors of the
structural data.