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Information card for entry 4508193
Preview
| Coordinates | 4508193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | JMO-02 |
|---|---|
| Formula | C79 H129 F6 N13 O23 |
| Calculated formula | C79 H129 F6 N13 O23 |
| SMILES | N12[C@H](C(=O)N[C@H](CC(=O)N[C@@H](C(=O)NC[C@H](C(=O)N[C@@H](C(=O)N3[C@H](C(=O)N[C@H](CC(=O)N[C@@H](C(=O)NC[C@H](C(=O)N[C@@H](C2=O)Cc2c4c(ccc2)cccc4)C(C)C)CCC[NH3+])CC(C)C)CCC3)Cc2c3c(ccc2)cccc3)C(C)C)CCC[NH3+])CC(C)C)CCC1.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)N(C)C.O.O.O.O.O.O.O.O |
| Title of publication | Design, Synthesis, and Structural Analysis of Turn Modifiedcyclo-(αβ3αβ2α)2Peptide Derivatives toward Crystalline Hexagon-Shaped Cationic Nanochannel Assemblies |
| Authors of publication | Otero, José M.; van der Knaap, Matthijs; Llamas-Saiz, Antonio L.; van Raaij, Mark J.; Amorín, Manuel; Granja, Juan R.; Filippov, Dmitri V.; van der Marel, Gijsbert A.; Overkleeft, Herman S.; Overhand, Mark |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 4355 |
| a | 11.602 ± 0.003 Å |
| b | 34.227 ± 0.008 Å |
| c | 11.908 ± 0.003 Å |
| α | 90° |
| β | 106.473 ± 0.002° |
| γ | 90° |
| Cell volume | 4535 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0557 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179617 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81. |
4508193.cif |
| 88909 | 2013-10-09 | cif/ Adding structures of 4508193 via cif-deposit CGI script. |
4508193.cif |
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Users of the data should acknowledge the original authors of the
structural data.