Crystallography Open Database

Information card for entry 4109130

Preview

Structure parameters

Formula	C42 H23 F12 N O3 S
Calculated formula	C42 H23 F12 N O3 S
SMILES	S(=O)(=O)(Nc1c(c2cc3c(cccc3)c(c3c(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc4c3cccc4)c2O)cccc1)c1cc(cc(C(F)(F)F)c1)C(F)(F)F
Title of publication	Catalytic Asymmetric Rearrangement of α,α-Disubstituted α-Siloxy Aldehydes to Optically Active Acyloins Using Axially Chiral Organoaluminum Lewis Acids
Authors of publication	Takashi Ooi; Kohsuke Ohmatsu; Keiji Maruoka
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2410 - 2411
a	16.029 ± 0.004 Å
b	13.029 ± 0.003 Å
c	17.866 ± 0.006 Å
α	90°
β	103.364 ± 0.011°
γ	90°
Cell volume	3630.1 ± 1.7 Å³
Cell temperature	123.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.326
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109130.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109130.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109130.cif
57884	2012-05-23	cif/ Adding structures of 4109130 via cif-deposit CGI script.	4109130.cif