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Information card for entry 1503334
Preview
| Coordinates | 1503334.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H24 O4 |
|---|---|
| Calculated formula | C32 H24 O4 |
| SMILES | O=C1[C@@]2([C@@H]([C@@H](O)c3ccccc23)C(=O)c2ccccc2)[C@@H](c2ccccc12)CC(=O)c1ccccc1.O=C1[C@]2([C@H]([C@H](O)c3ccccc23)C(=O)c2ccccc2)[C@H](c2ccccc12)CC(=O)c1ccccc1 |
| Title of publication | NHC-catalyzed spiro bis-indane formation via domino Stetter-aldol-Michael and Stetter-aldol-aldol reactions. |
| Authors of publication | Sánchez-Larios, Eduardo; Holmes, Janice M.; Daschner, Crystal L.; Gravel, Michel |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 24 |
| Pages of publication | 5772 - 5775 |
| a | 12.3211 ± 0.0006 Å |
| b | 18.0094 ± 0.0009 Å |
| c | 11.1151 ± 0.0006 Å |
| α | 90° |
| β | 98.367 ± 0.002° |
| γ | 90° |
| Cell volume | 2440.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0567 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1404 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503334.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503334.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503334.cif |
| 37209 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503334 via cif-deposit CGI script. |
1503334.cif |
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