Crystallography Open Database

Information card for entry 7159914

Preview

Coordinates	7159914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 N2 O S
Calculated formula	C14 H22 N2 O S
SMILES	S(=O)(N[C@@H](c1nc(ccc1)C)CC=C)C(C)(C)C
Title of publication	Amine adducts of triallylborane as highly reactive allylborating agents for Cu(I)-catalyzed allylation of chiral sulfinylimines.
Authors of publication	Alexeev, Michael S.; Strelkova, Tatiana V.; Ilyin, Michael M.; Nelyubina, Yulia V.; Bespalov, Ivan A.; Medvedev, Michael G.; Khrustalev, Victor N.; Kuznetsov, Nikolai Yu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	23
Pages of publication	4680 - 4696
a	10.7916 ± 0.0004 Å
b	6.2242 ± 0.0002 Å
c	11.7768 ± 0.0004 Å
α	90°
β	108.897 ± 0.002°
γ	90°
Cell volume	748.4 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
293275 (current)	2024-07-05	cif/ Updating files of 7159912, 7159913, 7159914, 7159915, 7159916 Original log message: Adding full bibliography for 7159912--7159916.cif.	7159914.cif
291331	2024-04-23	cif/ Adding structures of 7159912, 7159913, 7159914, 7159915, 7159916 via cif-deposit CGI script.	7159914.cif