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Information card for entry 7151752
Preview
Coordinates | 7151752.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C18 H8 Br F3 S2 |
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Calculated formula | C18 H8 Br F3 S2 |
SMILES | s1c2c(F)c(F)c(c(F)c2c2ccccc12)Sc1ccccc1Br |
Title of publication | Synthesis of fluorinated fused benzofurans and benzothiophenes: Smiles-type rearrangement and cyclisation of perfluoro(het)aryl ethers and sulfides. |
Authors of publication | Ponce González, Julia; Edgar, Mark; Elsegood, Mark R. J.; Weaver, George W. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2011 |
Journal volume | 9 |
Journal issue | 7 |
Pages of publication | 2294 - 2305 |
a | 9.8845 ± 0.0005 Å |
b | 15.668 ± 0.0008 Å |
c | 10.3729 ± 0.0005 Å |
α | 90° |
β | 92.2845 ± 0.0008° |
γ | 90° |
Cell volume | 1605.18 ± 0.14 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
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 | 0.054 |
Residual factor for significantly intense reflections | 0.0378 |
Weighted residual factors for significantly intense reflections | 0.0899 |
Weighted residual factors for all reflections included in the refinement | 0.0976 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151752.cif |
180303 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17. |
7151752.cif |
120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151752.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151752.cif |
21253 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151748, 7151749, 7151750, 7151751, 7151752, 7151753, 7151754 via cif-deposit CGI script. |
7151752.cif |
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Users of the data should acknowledge the original authors of the
structural data.