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Information card for entry 4109483
Preview
| Coordinates | 4109483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H84 N8 O15 |
|---|---|
| Calculated formula | C46 H84 N8 O15 |
| SMILES | C(OC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N[C@@H]1C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)NC(C(=O)OC)(C)C)COCC=CCOC1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)(C)C.OC(C)C.OC(C)C |
| Title of publication | Facile and E-Selective Intramolecular Ring-Closing Metathesis Reactions in 310-Helical Peptides: A 3D Structural Study |
| Authors of publication | Amie K. Boal; Ivan Guryanov; Alessandro Moretto; Marco Crisma; Erica L. Lanni; Claudio Toniolo; Robert H. Grubbs; Daniel J. O'Leary |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 6986 - 6987 |
| a | 14.3934 ± 0.0006 Å |
| b | 14.3934 ± 0.0006 Å |
| c | 54.305 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11250.4 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.968 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4109483.cif |
| 178840 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94. |
4109483.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109483.cif |
| 58257 | 2012-05-25 | cif/ Adding structures of 4109483 via cif-deposit CGI script. |
4109483.cif |
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Users of the data should acknowledge the original authors of the
structural data.