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Information card for entry 7213509
Preview
| Coordinates | 7213509.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ac-L-(αMe)Hyv-(Aib)4-OMe |
|---|---|
| Formula | C25 H44 N4 O8 |
| Calculated formula | C25 H44 N4 O8 |
| SMILES | CC(=O)O[C@](C(C)C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC |
| Title of publication | (αMe)Hyv: chemo-enzymatic synthesis, and preparation and preferred conformation of model depsipeptidesElectronic supplementary information (ESI) available: analytical data. See http://www.rsc.org/suppdata/p2/b1/b107691b/ |
| Authors of publication | Peggion, Cristina; Barazza, Alessandra; Formaggio, Fernando; Crisma, Marco; Toniolo, Claudio; Villa, Marzia; Tomasini, Claudia; Mayrhofer, Herbert; Pöchlauer, Peter; Kaptein, Bernard; Broxterman, Quirinus B. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2002 |
| Journal issue | 3 |
| Pages of publication | 644 |
| a | 8.281 ± 0.002 Å |
| b | 9.539 ± 0.003 Å |
| c | 10.417 ± 0.003 Å |
| α | 99.18 ± 0.05° |
| β | 96.34 ± 0.04° |
| γ | 109.03 ± 0.05° |
| Cell volume | 756.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1029 |
| Residual factor for significantly intense reflections | 0.0807 |
| Weighted residual factors for significantly intense reflections | 0.2074 |
| Weighted residual factors for all reflections included in the refinement | 0.2265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7213509.cif |
| 180466 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/35. |
7213509.cif |
| 96327 | 2014-01-29 | cif/ Adding structures of 7213507, 7213508, 7213509, 7213510 via cif-deposit CGI script. |
7213509.cif |
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Users of the data should acknowledge the original authors of the
structural data.