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Information card for entry 4111423
Preview
| Coordinates | 4111423.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | BrPh-cyclopropane |
|---|---|
| Chemical name | (1S, 2S) 2-(Acetoxy-phenyl-methyl)-2-(2-ethoxy-vinyl)-1-(4-bromo- phenyl)-cyclopropanecarboxylic acid methyl ester |
| Formula | C24 H25 Br O5 |
| Calculated formula | C24 H25 Br O5 |
| SMILES | Brc1ccc([C@@]2(C[C@@]2(/C=C/OCC)[C@@H](OC(=O)C)c2ccccc2)C(=O)OC)cc1 |
| Title of publication | Metal Carbene-Promoted Sequential Transformations for the Enantioselective Synthesis of Highly Functionalized Cycloheptadienes |
| Authors of publication | Liang Deng; Anthony J. Giessert; Oksana O. Gerlitz; Xing Dai; Steven T. Diver; Huw M. L. Davies |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 1342 - 1343 |
| a | 6.3815 ± 0.0002 Å |
| b | 16.4835 ± 0.0006 Å |
| c | 10.9674 ± 0.0004 Å |
| α | 90° |
| β | 106.542 ± 0.001° |
| γ | 90° |
| Cell volume | 1105.91 ± 0.07 Å3 |
| Cell temperature | 90 ± 1 K |
| Ambient diffraction temperature | 90 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0263 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections included in the refinement | 0.0622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111423.cif |
| 178885 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/14. |
4111423.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111423.cif |
| 63022 | 2012-07-13 | cif/ Adding structures of 4111423 via cif-deposit CGI script. |
4111423.cif |
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