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Information card for entry 1553119
Preview
Coordinates | 1553119.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H16 Cl I O S |
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Calculated formula | C16 H16 Cl I O S |
SMILES | c1(cccc(c1c1c(cccc1)I)Cl)S(C(C)(C)C)=O |
Title of publication | Atroposelective synthesis of axially chiral P,S-ligands based on arynes |
Authors of publication | Berthelot-Bréhier, Anaïs; Panossian, Armen; Colobert, Françoise; Leroux, Frédéric R. |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2015 |
Journal volume | 2 |
Journal issue | 6 |
Pages of publication | 634 |
a | 7.6495 ± 0.0006 Å |
b | 12.803 ± 0.0013 Å |
c | 16.9343 ± 0.0013 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1658.5 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0358 |
Residual factor for significantly intense reflections | 0.0271 |
Weighted residual factors for significantly intense reflections | 0.0496 |
Weighted residual factors for all reflections included in the refinement | 0.0525 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
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/1553119.html
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