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Information card for entry 7213522
Preview
| Coordinates | 7213522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H12 N2 O4 |
|---|---|
| Calculated formula | C9 H12 N2 O4 |
| SMILES | O1C(C)(C)OC(=O)C(=C2NCCN2)C1=O |
| 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 | 5.392 ± 0.0005 Å |
| b | 9.303 ± 0.0005 Å |
| c | 10.441 ± 0.001 Å |
| α | 99.628 ± 0.006° |
| β | 94.446 ± 0.008° |
| γ | 104.09 ± 0.006° |
| Cell volume | 496.98 ± 0.07 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 507 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1006 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180466 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/35. |
7213522.cif |
| 96334 | 2014-01-29 | cif/ Adding structures of 7213522, 7213523, 7213524, 7213525, 7213526, 7213527, 7213528, 7213529, 7213530, 7213531, 7213532, 7213533 via cif-deposit CGI script. |
7213522.cif |
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Users of the data should acknowledge the original authors of the
structural data.