Crystallography Open Database

Information card for entry 1504138

Preview

Coordinates	1504138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 Br N2 O6 S Si
Calculated formula	C27 H27 Br N2 O6 S Si
SMILES	Brc1c([C@H]([C@]2(C(=CC(=O)O2)[Si](c2ccccc2)(C)C)CC)NS(=O)(=O)c2ccc(cc2)N(=O)=O)cccc1.Brc1c([C@@H]([C@@]2(C(=CC(=O)O2)[Si](c2ccccc2)(C)C)CC)NS(=O)(=O)c2ccc(cc2)N(=O)=O)cccc1
Title of publication	Synthesis of enantioenriched homopropargylic sulfonamides by a three component reaction of aldehydes, sulfonamides, and chiral allenylsilanes.
Authors of publication	Brawn, Ryan A.; Panek, James S.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	19
Pages of publication	4362 - 4365
a	15.3551 ± 0.0014 Å
b	21.005 ± 0.002 Å
c	17.9066 ± 0.0016 Å
α	90°
β	92.464 ± 0.004°
γ	90°
Cell volume	5770.1 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1562
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.21
Weighted residual factors for all reflections included in the refinement	0.3271
Goodness-of-fit parameter for all reflections included in the refinement	1.45
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504138.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504138.cif
39402	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504138 via cif-deposit CGI script.	1504138.cif