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Information card for entry 4032702
Preview
Coordinates | 4032702.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H15 N O3 |
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Calculated formula | C9 H15 N O3 |
SMILES | N1([C@](CCC1)(C)C(=O)OC)C(=O)C |
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 | 8.059 ± 0.0001 Å |
b | 9.22611 ± 0.00012 Å |
c | 13.21005 ± 0.00017 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 982.21 ± 0.02 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 0.1 K |
Number of distinct elements | 4 |
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 | 0.0272 |
Residual factor for significantly intense reflections | 0.0261 |
Weighted residual factors for significantly intense reflections | 0.0678 |
Weighted residual factors for all reflections included in the refinement | 0.0685 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4032702.html
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