Crystallography Open Database

Information card for entry 1552177

Preview

Structure parameters

Chemical name	(S)-N-(2-(dimethyl(phenyl)silyl)-2-phenylethyl)-4-methylbenzenesulfonamide
Formula	C23 H27 N O2 S Si
Calculated formula	C23 H27 N O2 S Si
SMILES	S(=O)(=O)(NC[C@@H]([Si](c1ccccc1)(C)C)c1ccccc1)c1ccc(cc1)C
Title of publication	Catalyst-controlled regiodivergent ring-opening C(sp3)–Si bond-forming reactions of 2-arylaziridines with silylborane enabled by synergistic palladium/copper dual catalysis
Authors of publication	Takeda, Youhei; Shibuta, Kaoru; Aoki, Shohei; Tohnai, Norimitsu; Minakata, Satoshi
Journal of publication	Chemical Science
Year of publication	2019
a	9.63219 ± 0.00011 Å
b	9.47828 ± 0.00009 Å
c	12.7213 ± 0.00014 Å
α	90°
β	106.27 ± 0.0012°
γ	90°
Cell volume	1114.9 ± 0.02 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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 all reflections	0.0355
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1552177.cif
217481	2019-08-10	cif/ Adding structures of 1552177 via cif-deposit CGI script.	1552177.cif