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Information card for entry 1514307
Preview
Coordinates | 1514307.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H15 Br O4 |
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Calculated formula | C15 H15 Br O4 |
SMILES | Brc1ccc([C@]23OC(=O)[C@H]2CC[C@@H]3C(=O)OCC)cc1 |
Title of publication | Catalytic Kinetic Resolution of a Dynamic Racemate: Highly Stereoselective β-Lactone Formation by N-Heterocyclic Carbene Catalysis. |
Authors of publication | Johnston, Ryne C.; Cohen, Daniel T.; Eichman, Chad C.; Scheidt, Karl A.; Cheong, Paul Ha-Yeon |
Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 5 |
Pages of publication | 1974 - 1982 |
a | 5.4193 ± 0.0003 Å |
b | 9.4004 ± 0.0005 Å |
c | 28.084 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1430.7 ± 0.13 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0509 |
Residual factor for significantly intense reflections | 0.0337 |
Weighted residual factors for significantly intense reflections | 0.083 |
Weighted residual factors for all reflections included in the refinement | 0.0962 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.584 |
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/1514307.html
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