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Information card for entry 4027590
Preview
| Coordinates | 4027590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H35 N3 O10 |
|---|---|
| Calculated formula | C32 H35 N3 O10 |
| SMILES | c12ccccc1[C@@]1(C(=C(/C(=N/C(C)(C)C)O1)C(=O)OC)C(=O)OC)[C@@]1(/C(=N/C(C)(C)C)[C@@H](C(=C1O2)C(=O)OC)C(=O)OC)C#N.c12ccccc1[C@]1(C(=C(/C(=N/C(C)(C)C)O1)C(=O)OC)C(=O)OC)[C@]1(/C(=N/C(C)(C)C)[C@H](C(=C1O2)C(=O)OC)C(=O)OC)C#N |
| Title of publication | One-Pot Five-Component Synthesis of Spirocyclopenta[b]chromene Derivatives and Their Acid-Catalyzed Rearrangement |
| Authors of publication | Michael A. Terzidis; Tryfon Zarganes-Tzitzikas; Constantinos Tsimenidis; Julia Stephanidou-Stephanatou; Constantinos A. Tsoleridis; George E. Kostakis |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 9018 - 9028 |
| a | 12.4645 ± 0.0013 Å |
| b | 14.0496 ± 0.001 Å |
| c | 18.536 ± 0.002 Å |
| α | 90° |
| β | 104.63 ± 0.008° |
| γ | 90° |
| Cell volume | 3140.8 ± 0.5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 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 | 0.0984 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4027590.cif |
| 178454 | 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 4/02/75. |
4027590.cif |
| 81675 | 2013-04-16 | cif/ Adding structures of 4027590 via cif-deposit CGI script. |
4027590.cif |
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Users of the data should acknowledge the original authors of the
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