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Information card for entry 1506555
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Coordinates | 1506555.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 3-Bromo-5-(4-chlorohenyl)-2-(4-tertbutylphenyl)furan |
---|---|
Formula | C20 H18 Br Cl O |
Calculated formula | C20 H18 Br Cl O |
SMILES | Brc1c(oc(c1)c1ccc(Cl)cc1)c1ccc(cc1)C(C)(C)C |
Title of publication | 5-Endo-dig electrophilic cyclization of 1,4-disubstituted but-3-yn-1-ones: regiocontrolled synthesis of 2,5-disubstituted 3-bromo- and 3-iodofurans. |
Authors of publication | Sniady, Adam; Wheeler, Kraig A.; Dembinski, Roman |
Journal of publication | Organic letters |
Year of publication | 2005 |
Journal volume | 7 |
Journal issue | 9 |
Pages of publication | 1769 - 1772 |
a | 27.093 ± 0.004 Å |
b | 6.392 ± 0.0013 Å |
c | 10.547 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1826.5 ± 0.5 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.1168 |
Residual factor for significantly intense reflections | 0.0502 |
Weighted residual factors for significantly intense reflections | 0.0877 |
Weighted residual factors for all reflections included in the refinement | 0.1065 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506555.cif |
176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1506555.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506555.cif |
50398 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506555 via cif-deposit CGI script. |
1506555.cif |
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Users of the data should acknowledge the original authors of the
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