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Information card for entry 4032539
Preview
Coordinates | 4032539.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H25 N O4 |
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Calculated formula | C18 H25 N O4 |
SMILES | c1ccccc1COC(=O)[C@@H]1CC[C@@H]1CNC(=O)OC(C)(C)C |
Title of publication | Conformational Effects through Hydrogen Bonding in a Constrained γ-Peptide Template: From Intraresidue Seven-Membered Rings to a Gel-Forming Sheet Structure. |
Authors of publication | Awada, Hawraà; Grison, Claire M.; Charnay-Pouget, Florence; Baltaze, Jean-Pierre; Brisset, François; Guillot, Régis; Robin, Sylvie; Hachem, Ali; Jaber, Nada; Naoufal, Daoud; Yazbeck, Ogaritte; Aitken, David J. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 9 |
Pages of publication | 4819 - 4828 |
a | 5.3002 ± 0.0002 Å |
b | 15.1222 ± 0.0007 Å |
c | 10.5712 ± 0.0005 Å |
α | 90° |
β | 93.512 ± 0.001° |
γ | 90° |
Cell volume | 845.7 ± 0.06 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.033 |
Residual factor for significantly intense reflections | 0.0298 |
Weighted residual factors for significantly intense reflections | 0.0676 |
Weighted residual factors for all reflections included in the refinement | 0.0695 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4032539.html
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Users of the data should acknowledge the original authors of the
structural data.