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Information card for entry 4033041
Preview
Coordinates | 4033041.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H23 Cl N2 O6 |
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Calculated formula | C12 H23 Cl N2 O6 |
SMILES | [Cl-].[NH3+]C1(CC(O)(C1)C)C(=O)O.[NH3+]C1(CC(O)(C1)C)C(=O)[O-] |
Title of publication | Cyclobutyl-Containing Rigid Analogues of Threonine: Synthesis and Physical Chemical Properties. |
Authors of publication | Feskov, Illia O.; Chernykh, Anton V.; Kondratov, Ivan S.; Klyachina, Mariya; Daniliuc, Constantin G.; Haufe, Günter |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 23 |
Pages of publication | 12863 - 12868 |
a | 9.5142 ± 0.0002 Å |
b | 9.6019 ± 0.0003 Å |
c | 10.1754 ± 0.0002 Å |
α | 63.556 ± 0.001° |
β | 71.826 ± 0.002° |
γ | 68.914 ± 0.001° |
Cell volume | 763.67 ± 0.03 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0324 |
Residual factor for significantly intense reflections | 0.0314 |
Weighted residual factors for significantly intense reflections | 0.0783 |
Weighted residual factors for all reflections included in the refinement | 0.0792 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
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/4033041.html
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Users of the data should acknowledge the original authors of the
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