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Information card for entry 2240343
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| Coordinates | 2240343.cif |
|---|---|
| Structure factors | 2240343.hkl |
| Original IUCr paper | HTML |
| Common name | Cyclic ester of phenylalanylalanylglycylphenylalanyl(2-aminopropane) |
|---|---|
| Chemical name | 3,12-Dibenzyl-9,14-dimethyl-1-oxa-4,7,10,13-tetraazacyclopentadecane-2,5,8,11-tetrone |
| Formula | C26 H32 N4 O5 |
| Calculated formula | C26 H32 N4 O5 |
| SMILES | c1ccccc1C[C@@H]1N[C@@H](COC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC1=O)C)Cc1ccccc1)C |
| Title of publication | A cyclic carbo-isosteric penta-depsipeptide: <i>cyclo</i>(Phe^1^‒<small>D</small>-Ala^2^‒Gly^3^‒Phe^4^‒APO^5^) |
| Authors of publication | Guéret, Stéphanie M.; Wagner, Trixie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 113 - 116 |
| a | 10.126 ± 0.009 Å |
| b | 15.096 ± 0.014 Å |
| c | 15.355 ± 0.013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2347 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240343.cif 2240343.hkl |
| 181323 | 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 2/24/03. |
2240343.cif 2240343.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. |
2240343.cif 2240343.hkl |
| 129070 | 2014-12-26 | cif/ hkl/ Adding structures of 2240343 via cif-deposit CGI script. |
2240343.cif 2240343.hkl |
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Users of the data should acknowledge the original authors of the
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