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Information card for entry 4023196
Preview
| Coordinates | 4023196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 8,9-Dibenzoylhexahydro-3a,6-ethano-inden-5-one |
|---|---|
| Formula | C25 H24 O3 |
| Calculated formula | C25 H24 O3 |
| SMILES | O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@H]2C(=O)C[C@]31[C@@H](C2)CCC3.O=C(c1ccccc1)[C@H]1[C@H](C(=O)c2ccccc2)[C@H]2C(=O)C[C@@]31[C@H](C2)CCC3 |
| Title of publication | Face-Selective Diels-Alder Reactions between Unsymmetrical Cyclohexadienes and Symmetric trans-Dienophile: An Experimental and Computational Investigation |
| Authors of publication | Saswati Lahiri; Somnath Yadav; Srirupa Banerjee; Mahendra P. Patil; Raghavan B. Sunoj |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 435 - 444 |
| a | 9.005 ± 0.005 Å |
| b | 14.836 ± 0.008 Å |
| c | 14.242 ± 0.008 Å |
| α | 90° |
| β | 91.149 ± 0.009° |
| γ | 90° |
| Cell volume | 1902.2 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0513 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| 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. |
4023196.cif |
| 178410 | 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 4/02/31. |
4023196.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023196.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023196.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023196.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023196.cif |
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