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Information card for entry 1550419
Preview
| Coordinates | 1550419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Methyl (S)-1-(3,3-bis(4-chlorophenyl)allyl) -2-oxo-1,2-dihydronaphthalene-1-carboxylate |
|---|---|
| Formula | C27 H20 Cl2 O3 |
| Calculated formula | C27 H20 Cl2 O3 |
| SMILES | Clc1ccc(C(=C\C[C@@]2(c3ccccc3C=CC2=O)C(=O)OC)\c2ccc(Cl)cc2)cc1 |
| Title of publication | Enantioselecive [1,3] O-to-C rearrangement: Dearomatization of alkyl 2-allyloxy/benzyloxy-1/3-naphthoates catalyzed by a chiral π–Cu(II) complex |
| Authors of publication | Yao, Lu; Ishihara, Kazuaki |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 7.6102 ± 0.0008 Å |
| b | 10.7051 ± 0.0011 Å |
| c | 27.326 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2226.2 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0275 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1550419.cif |
| 212914 | 2019-01-11 | cif/ Adding structures of 1550419, 1550420 via cif-deposit CGI script. |
1550419.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.