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Information card for entry 1511849
Preview
| Coordinates | 1511849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32.5 H47.625 N8 O5.6875 |
|---|---|
| Calculated formula | C32.5 H47.625 N8 O5.6875 |
| Title of publication | Efficient construction of proline-containing β-turn mimetic cyclic tetrapeptides via CuAAC macrocyclization. |
| Authors of publication | Chouhan, Gagan; James, Keith |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 6 |
| Pages of publication | 1206 - 1209 |
| a | 15.6976 ± 0.0007 Å |
| b | 25.2314 ± 0.001 Å |
| c | 35.5709 ± 0.0017 Å |
| α | 90° |
| β | 94.636 ± 0.003° |
| γ | 90° |
| Cell volume | 14042.6 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1237 |
| Residual factor for significantly intense reflections | 0.0875 |
| Weighted residual factors for significantly intense reflections | 0.2341 |
| Weighted residual factors for all reflections included in the refinement | 0.2691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1511849.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1511849.cif |
| 85747 | 2013-05-07 | cif/ Adding structures of 1511849 via cif-deposit CGI script. |
1511849.cif |
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Users of the data should acknowledge the original authors of the
structural data.