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Information card for entry 4032705
Preview
Coordinates | 4032705.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H12 F N O3 |
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Calculated formula | C13 H12 F N O3 |
SMILES | FC12CN(C(C1)(C2)C(=O)O)C(=O)c1ccccc1 |
Title of publication | Peptidyl-Prolyl Model Study: How Does the Electronic Effect Influence the Amide Bond Conformation? |
Authors of publication | Mykhailiuk, Pavel K.; Kubyshkin, Vladimir; Bach, Thorsten; Budisa, Nediljko |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 17 |
Pages of publication | 8831 - 8841 |
a | 6.3961 ± 0.0004 Å |
b | 8.4683 ± 0.0007 Å |
c | 21.9193 ± 0.0013 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1187.24 ± 0.14 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1557 |
Residual factor for significantly intense reflections | 0.0523 |
Weighted residual factors for significantly intense reflections | 0.0983 |
Weighted residual factors for all reflections included in the refinement | 0.1255 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.826 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4032705.html
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