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Information card for entry 4105893
Preview
Coordinates | 4105893.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H11 Br O2 |
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Calculated formula | C13 H11 Br O2 |
SMILES | Brc1ccc(cc1)C1=C[C@](C(=O)O1)(C)C=C |
Title of publication | Enantioselective Synthesis of Alkyne-Substituted Quaternary Carbon Stereogenic Centers through NHC-Cu-Catalyzed Allylic Substitution Reactions with (i-Bu)2(Alkynyl)aluminum Reagents |
Authors of publication | Jennifer A. Dabrowski; Fang Gao; Amir H. Hoveyda |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 4778 - 4781 |
a | 7.0396 ± 0.0007 Å |
b | 6.0088 ± 0.0007 Å |
c | 27.483 ± 0.003 Å |
α | 90° |
β | 91.773 ± 0.006° |
γ | 90° |
Cell volume | 1162 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.0669 |
Residual factor for significantly intense reflections | 0.045 |
Weighted residual factors for significantly intense reflections | 0.0769 |
Weighted residual factors for all reflections included in the refinement | 0.0823 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4105893.html
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