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Information card for entry 4029152
Preview
| Coordinates | 4029152.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H22 Br2 O4 |
|---|---|
| Calculated formula | C32 H22 Br2 O4 |
| SMILES | Brc1ccc(cc1)C(=O)C[C@@H]1c2ccccc2[C@]2(C(=O)c3ccccc3[C@H]2CC(=O)c2ccc(Br)cc2)O1.Brc1ccc(cc1)C(=O)C[C@H]1c2ccccc2[C@@]2(C(=O)c3ccccc3[C@@H]2CC(=O)c2ccc(Br)cc2)O1 |
| Title of publication | Changing the Reaction Pathway by NHC/Brønsted Base Cooperative Catalysis: Highly Stereoselective Synthesis of Multifunctional Benzo[a]fluoren-11-ones from the Dimerization of 2-(Aroylvinyl)arylaldehydes. |
| Authors of publication | Tong, Yuan-Feng; Mao, Jian-Hui; Wu, Song; Zhao, Yuan; Cheng, Ying |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 5 |
| Pages of publication | 2075 - 2081 |
| a | 9.4414 ± 0.0008 Å |
| b | 11.806 ± 0.001 Å |
| c | 13.625 ± 0.0018 Å |
| α | 111.028 ± 0.002° |
| β | 109.779 ± 0.002° |
| γ | 96.138 ± 0.001° |
| Cell volume | 1288.1 ± 0.2 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.06 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
4029152.cif |
| 178470 | 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 4/02/91. |
4029152.cif |
| 106729 | 2014-03-15 | cif/ Adding structures of 4029152 via cif-deposit CGI script. |
4029152.cif |
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Users of the data should acknowledge the original authors of the
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