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Information card for entry 4037786
Preview
Coordinates | 4037786.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H29 N O3 |
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Calculated formula | C22 H29 N O3 |
SMILES | OC[C@@H](CN([C@H](C)c1ccccc1)Cc1ccccc1)CCC(=O)OC |
Title of publication | Preparation of β2-Homologous Amino Acids Bearing Polar Side Chains via a Collective Synthesis Strategy |
Authors of publication | Liu, Shi; Gellman, Samuel H. |
Journal of publication | The Journal of Organic Chemistry |
Year of publication | 2020 |
a | 9.017 ± 0.003 Å |
b | 9.923 ± 0.003 Å |
c | 21.325 ± 0.008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1908.1 ± 1.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100.01 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 | 0.0585 |
Residual factor for significantly intense reflections | 0.0566 |
Weighted residual factors for significantly intense reflections | 0.1548 |
Weighted residual factors for all reflections included in the refinement | 0.1562 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Diffraction radiation X-ray symbol | K-L~3~ |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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246708 (current) | 2020-01-11 | cif/ Adding structures of 4037786 via cif-deposit CGI script. |
4037786.cif |
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