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Information card for entry 4026717
Preview
| Coordinates | 4026717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H18 Cl2 N2 O6 |
|---|---|
| Calculated formula | C21 H18 Cl2 N2 O6 |
| SMILES | Clc1cc(Cl)cc2c1OC1(C2=O)C(=C(NC(C)(C)C)C(=C1C(=O)OC)C(=O)OC)C#N |
| Title of publication | One-Pot Synthesis of Functionalized Spirobenzofuranones via MCR involving 3-Cyanochromones |
| Authors of publication | Tryfon Zarganes-Tzitzikas; Michael A. Terzidis; Julia Stephanidou-Stephanatou; Constantinos A. Tsoleridis; George E. Kostakis |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 9008 - 9014 |
| a | 8.8907 ± 0.0013 Å |
| b | 9.494 ± 0.0014 Å |
| c | 14.442 ± 0.002 Å |
| α | 72.405 ± 0.011° |
| β | 81.083 ± 0.012° |
| γ | 69.498 ± 0.011° |
| Cell volume | 1086.7 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0582 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0849 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026717.cif |
| 178446 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67. |
4026717.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026717.cif |
| 40792 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026717 via cif-deposit CGI script. |
4026717.cif |
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Users of the data should acknowledge the original authors of the
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