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Information card for entry 1508969
Preview
Coordinates | 1508969.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H32 F3 N2 O4 |
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Calculated formula | C22 H32 F3 N2 O4 |
SMILES | O(c1c(NC(=O)C)cc(C(F)(F)F)cc1)C[C@H]1N(CCC1)C(=O)OC(C)(C)C.CCCCCC |
Title of publication | A Nonpeptidic Reverse Turn that Promotes Parallel Sheet Structure Stabilized by CH...O Hydrogen Bonds in a Cyclopropane γ-Peptide |
Authors of publication | Christopher R. Jones; M. Khurram N. Qureshi; Fiona R. Truscott; Shang-Te Danny Hsu; Angus J. Morrison; Martin D. Smith |
Journal of publication | Angewandte Chemie, International Edition |
Year of publication | 2008 |
Journal volume | 47 |
Pages of publication | 7099 - 7102 |
a | 5.6434 ± 0.0002 Å |
b | 15.4253 ± 0.0008 Å |
c | 26.7211 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2326.1 ± 0.16 Å3 |
Cell temperature | 260 ± 2 K |
Ambient diffraction temperature | 260 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.1032 |
Residual factor for significantly intense reflections | 0.0923 |
Weighted residual factors for significantly intense reflections | 0.2589 |
Weighted residual factors for all reflections included in the refinement | 0.2753 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1508969.html
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Users of the data should acknowledge the original authors of the
structural data.