Crystallography Open Database

Information card for entry 1551400

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Structure parameters

Formula	C68 H53 B Cl4 F24 N3 P S2
Calculated formula	C68 H53 B Cl4 F24 N3 P S2
SMILES	[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.c1(ccccc1)SSP1(=[N+](c2c(c3ccccc3cc2)c2c(N1C)ccc1c2cccc1)C)N(C(C)C)C(C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	Mechanistic, crystallographic, and computational studies on the catalytic, enantioselective sulfenofunctionalization of alkenes
Authors of publication	Scott E. Denmark; Eduard Hartmann; David J. P. Kornfilt; Hao Wang
Journal of publication	Nature Chemistry
Year of publication	2014
Journal volume	6
Pages of publication	1056 - 1064
a	14.37 ± 0.002 Å
b	15.135 ± 0.002 Å
c	19.376 ± 0.003 Å
α	76.883 ± 0.002°
β	70.416 ± 0.002°
γ	65.366 ± 0.002°
Cell volume	3590.2 ± 0.9 Å³
Cell temperature	167 ± 2 K
Ambient diffraction temperature	167 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1075
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.2062
Weighted residual factors for all reflections included in the refinement	0.2315
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551400.cif
215930	2019-06-13	cif/ Adding structures of 1551400 via cif-deposit CGI script.	1551400.cif