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Information card for entry 4112656
Preview
| Coordinates | 4112656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H31 N2 O5.5 |
|---|---|
| Calculated formula | C20 H30 N2 O5.5 |
| Title of publication | Effect of Side Chains on Turns and Helices in Peptides of β3-Aminoxy Acids |
| Authors of publication | Dan Yang; Yu-Hui Zhang; Bing Li; Dan-Wei Zhang; Jenny Chun-Yu Chan; Nian-Yong Zhu; Shi-Wei Luo; Yun-Dong Wu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 6956 - 6966 |
| a | 26.917 ± 0.004 Å |
| b | 26.917 ± 0.004 Å |
| c | 12.114 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8777 ± 2 Å3 |
| Cell temperature | 301 ± 2 K |
| Ambient diffraction temperature | 301 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.1189 |
| Residual factor for significantly intense reflections | 0.0897 |
| Weighted residual factors for significantly intense reflections | 0.2606 |
| Weighted residual factors for all reflections included in the refinement | 0.278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4112656.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4112656.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112656.cif |
| 65065 | 2012-09-04 | cif/ Adding structures of 4112656 via cif-deposit CGI script. |
4112656.cif |
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Users of the data should acknowledge the original authors of the
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