Crystallography Open Database

Information card for entry 4035406

Preview

Coordinates	4035406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H31 N O3 S Si
Calculated formula	C16 H31 N O3 S Si
SMILES	[C@H](CC(=O)OC(C)(C)C)(C#C[Si](C)(C)C)NS(C(C)(C)C)=O
Title of publication	Reformatsky Reaction to Alkynyl N- tert-Butanesulfinyl Imines: Lewis Acid Controlled Stereodivergent Synthesis of β-Alkynyl-β-Amino Acids.
Authors of publication	Fernández-Sánchez, Luis; Fernández-Salas, José A; Maestro, M. Carmen; García Ruano, Jose L
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	20
Pages of publication	12903 - 12910
a	5.7993 ± 0.0004 Å
b	16.3444 ± 0.0011 Å
c	21.7331 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2060 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226864 (current)	2019-11-11	cif/ Adding structures of 4035406 via cif-deposit CGI script.	4035406.cif