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Information card for entry 7155021
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| Coordinates | 7155021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | dimethyl 2,3-dicyano-1',3'-dioxo-1',3'-dihydrospiro[cyclopropane-1,2'-indene]-2,3-dicarboxylate |
|---|---|
| Formula | C17 H10 N2 O6 |
| Calculated formula | C17 H10 N2 O6 |
| SMILES | O=C1C2(C(=O)c3ccccc13)[C@]([C@@]2(C#N)C(=O)OC)(C#N)C(=O)OC.O=C1C2(C(=O)c3ccccc13)[C@@]([C@]2(C#N)C(=O)OC)(C#N)C(=O)OC |
| Title of publication | Synthesis of novel polycyano-containing organic ligands via double carbanion cleavage of 1',3'-dioxo-1',3'-dihydrospiro[cyclopropane-1,2'-indene] derivatives. |
| Authors of publication | Karpov, S. V.; Kaukov, Ya S.; Grigor'ev, A. A.; Nasakin, O. E.; Kaukova, O. V.; Tafeenko, V. A. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 15 |
| Pages of publication | 3758 - 3764 |
| a | 16.925 ± 0.0003 Å |
| b | 17.9908 ± 0.0005 Å |
| c | 10.9836 ± 0.0004 Å |
| α | 90° |
| β | 106.315 ± 0.003° |
| γ | 90° |
| Cell volume | 3209.77 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0739 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1386 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193656 (current) | 2017-03-04 | cif/7: Fixing Z values and formulae |
7155021.cif |
| 182784 | 2016-05-06 | cif/ Updating files of 7155021, 7155022, 7155023 Original log message: Adding full bibliography for 7155021--7155023.cif. |
7155021.cif |
| 178043 | 2016-03-09 | cif/ Adding structures of 7155021, 7155022, 7155023 via cif-deposit CGI script. |
7155021.cif |
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