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Information card for entry 7213530
Preview
Coordinates | 7213530.cif |
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Original paper (by DOI) | HTML |
Formula | C19 H26 N2 O4 |
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Calculated formula | C19 H26 N2 O4 |
SMILES | C1(C)(C)OC(=O)C(C(=O)O1)=C(Nc1c(cccc1)C(C)(C)C)N(C)C |
Title of publication | Twisting and planarization in push‒pull ethylenesElectronic supplementary information (ESI) available: tables of X-ray crystallographic bond lengths and angles of compounds 8‒19 (including selected torsional angles and hydrogen bonds), X-ray crystal structures of compounds 10, 11, 13, 16, and 18 (Figs. S1‒S5) and packing diagrams for 17·H2O and 19·H2O (Figs. S6‒S7). See http://www.rsc.org/suppdata/p2/b1/b109624a/ |
Authors of publication | Bernhardt, Paul V.; Koch, Rainer; Moloney, Daniel W. J.; Shtaiwi, Majed; Wentrup, Curt |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 2002 |
Journal issue | 3 |
Pages of publication | 515 |
a | 11.98 ± 0.001 Å |
b | 11.6629 ± 0.0006 Å |
c | 13.788 ± 0.001 Å |
α | 90° |
β | 102.382 ± 0.009° |
γ | 90° |
Cell volume | 1881.7 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0859 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.1428 |
Weighted residual factors for all reflections included in the refinement | 0.1635 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation probe | x-ray |
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/7213530.html
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Users of the data should acknowledge the original authors of the
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