Crystallography Open Database

Information card for entry 7155675

Preview

Coordinates	7155675.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 Br Cl2 O6 S3
Calculated formula	C30 H31 Br O6 S3
SMILES	Br[C@@H](S(=O)(=O)c1ccc(cc1)C)[C@@H]1[C@@](S(=O)(=O)c2ccc(cc2)C)(CC=C(S(=O)(=O)c2ccc(C)cc2)C1)C=C.Br[C@H](S(=O)(=O)c1ccc(cc1)C)[C@H]1[C@](S(=O)(=O)c2ccc(cc2)C)(CC=C(S(=O)(=O)c2ccc(C)cc2)C1)C=C
Title of publication	An Unprecedented Stereoselective Base-Induced Trimerization of an α-Bromovinylsulfone
Authors of publication	Rizzacasa, Mark A.; Fisher, Brendan; Lepage, Romain; White, Jonathan; Ye, Young; Krenske, Elizabeth
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	10.9176 ± 0.001 Å
b	12.7548 ± 0.0009 Å
c	13.084 ± 0.001 Å
α	70.366 ± 0.007°
β	85.295 ± 0.007°
γ	69.235 ± 0.007°
Cell volume	1603.1 ± 0.2 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197731 (current)	2017-06-10	cif/ Adding structures of 7155675 via cif-deposit CGI script.	7155675.cif