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Information card for entry 7212260
Preview
Coordinates | 7212260.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H28 N2 O3 |
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Calculated formula | C23 H28 N2 O3 |
SMILES | O=C(N(c1ccccc1)C1CCN(CC1)CCc1ccccc1)CCC(=O)O |
Title of publication | Proton sharing and transfer in some zwitterionic compounds based on 4-oxo-4-((1-phenethylpiperidin-4-yl)(phenyl)amino)alcanoic acids |
Authors of publication | Nichol, Gary S.; Kumirov, Vlad K.; Vardanyan, Ruben; Hruby, Victor J. |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 11 |
Pages of publication | 3651 |
a | 19.1839 ± 0.0008 Å |
b | 9.7221 ± 0.0004 Å |
c | 22.3927 ± 0.001 Å |
α | 90° |
β | 99.843 ± 0.01° |
γ | 90° |
Cell volume | 4114.9 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.0471 |
Residual factor for significantly intense reflections | 0.0407 |
Weighted residual factors for significantly intense reflections | 0.1055 |
Weighted residual factors for all reflections included in the refinement | 0.1092 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 0.7749 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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