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Information card for entry 4105197
Preview
Coordinates | 4105197.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H23 Br O4 |
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Calculated formula | C22 H23 Br O4 |
SMILES | Brc1ccc(C[C@H]2CC[C@]3(c4c(CO[C@@]23O)cccc4)C(=O)OCC)cc1.Brc1ccc(C[C@@H]2CC[C@@]3(c4c(CO[C@]23O)cccc4)C(=O)OCC)cc1 |
Title of publication | Studies on the Mechanism, Selectivity, and Synthetic Utility of Lactone Reduction Using SmI2 and H2O |
Authors of publication | Dixit Parmar; Lorna A. Duffy; Dhandapani V. Sadasivam; Hiroshi Matsubara; Paul A. Bradley; Robert A. Flowers; David J. Procter |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2009 |
Journal volume | 131 |
Pages of publication | 15467 - 15473 |
a | 12.202 ± 0.002 Å |
b | 9.2582 ± 0.0015 Å |
c | 17.37 ± 0.003 Å |
α | 90° |
β | 96.076 ± 0.003° |
γ | 90° |
Cell volume | 1951.2 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0422 |
Residual factor for significantly intense reflections | 0.0312 |
Weighted residual factors for significantly intense reflections | 0.0741 |
Weighted residual factors for all reflections included in the refinement | 0.0784 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
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/4105197.html
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