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Information card for entry 7116384
Preview
| Coordinates | 7116384.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | organic |
|---|---|
| Formula | C21 H20 Cl2 O3 |
| Calculated formula | C21 H20 Cl2 O3 |
| SMILES | ClC1=CC=C2[C@@](C(=O)C[C@@H]2c2ccc(Cl)cc2)(C=C1)C(=O)OC(C)(C)C |
| Title of publication | An efficient route to highly enantioenrichedtetrahydroazulenes and beta-tetralones by desymmetrization reactions of delta,delta-diaryldiazoaceto-acetates |
| Authors of publication | Yuxiao Liu; Yongming Deng; Peter Y. Zavalij; Renhua Liu; Michael P. Doyle |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 565 |
| a | 10.9383 ± 0.0008 Å |
| b | 11.4949 ± 0.0008 Å |
| c | 15.5104 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1950.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0253 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0523 |
| Weighted residual factors for all reflections included in the refinement | 0.0525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116384.cif |
| 180277 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63. |
7116384.cif |
| 129622 | 2015-01-14 | cif/ Adding structures of 7116384 via cif-deposit CGI script. |
7116384.cif |
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Users of the data should acknowledge the original authors of the
structural data.