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Information card for entry 1518484
Preview
| Coordinates | 1518484.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ac-UgF(D)A-(S,S)gTS-UgFU-CONH2 |
|---|---|
| Chemical name | Ac-UgF(D)A-(S,S)gTS-UgFU-CONH2 |
| Formula | C54 H75 N8 O16 S |
| Calculated formula | C54 H75 N8 O16 S |
| SMILES | S([C@@H](CC(=O)NC(C(=O)N[C@H](CCC(=O)NC(C(=O)N)(C)C)Cc1ccccc1)(C)C)[C@@H](NC(=O)[C@H](NC(=O)CC[C@@H](NC(=O)C(NC(=O)C)(C)C)Cc1ccccc1)C)C(C)C)Cc1c(C(=O)[O-])cccc1.O.O.O.O.O.O |
| Title of publication | Design of Stable β-Hairpin Mimetics through Backbone Disulfide Bonds. |
| Authors of publication | Ganesh Kumar, Mothukuri; Mali, Sachitanand M.; Raja, K. Muruga Poopathi; Gopi, Hosahudya N. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 2 |
| Pages of publication | 230 - 233 |
| a | 9.1948 ± 0.0011 Å |
| b | 12.5947 ± 0.0014 Å |
| c | 13.668 ± 0.0016 Å |
| α | 79.379 ± 0.003° |
| β | 77.83 ± 0.003° |
| γ | 78.547 ± 0.003° |
| Cell volume | 1499.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.1388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518484.cif |
| 130821 | 2015-02-04 | cif/ Updating files of 1518484 Original log message: Adding full bibliography for 1518484.cif. |
1518484.cif |
| 129263 | 2014-12-30 | cif/ Adding structures of 1518484 via cif-deposit CGI script. |
1518484.cif |
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