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Information card for entry 4021831
Preview
| Coordinates | 4021831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H60 N12 O6 |
|---|---|
| Calculated formula | C54 H60 N12 O6 |
| SMILES | C1(=O)NN(CC(=O)NN(Cc2ccccc2)CC(=O)NN(CC(=O)NN(CC(=O)NN(CC(=O)NN(Cc2ccccc2)C1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Aza-β^3^-Cyclohexapeptides: Pseudopeptidic Macrocycles with Interesting Conformational and Configurational Properties Slow Pyramidal Nitrogen Inversion in 24-Membered Rings! |
| Authors of publication | Philippe Le Grel; Arnaud Salaün; Michel Potel; Barbara Le Grel; Fredéric Lassagne |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 5638 - 5645 |
| a | 9.8078 ± 0.0003 Å |
| b | 11.5104 ± 0.0003 Å |
| c | 12.6508 ± 0.0004 Å |
| α | 100.932 ± 0.0011° |
| β | 109.33 ± 0.0011° |
| γ | 98.4297 ± 0.0013° |
| Cell volume | 1288.98 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277840 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
4021831.cif |
| 178396 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/19. |
4021831.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021831.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021831.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4021831.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021831.cif |
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Users of the data should acknowledge the original authors of the
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