Crystallography Open Database

Information card for entry 4036341

Preview

Coordinates	4036341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N2 O3 S
Calculated formula	C17 H18 N2 O3 S
Title of publication	Lewis Acid Mediated Tandem Reaction of Propargylic Alcohols with Hydroxylamine Hydrochloride To Give α,β-Unsaturated Amides and Alkenyl Nitriles.
Authors of publication	Han, Ya-Ping; Song, Xian-Rong; Qiu, Yi-Feng; Hao, Xin-Hua; Wang, Jia; Wu, Xin-Xing; Liu, Xue-Yuan; Liang, Yong-Min
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	18
Pages of publication	9200 - 9207
a	12.5145 ± 0.0008 Å
b	15.6544 ± 0.001 Å
c	9.2215 ± 0.0005 Å
α	90°
β	91.271 ± 0.005°
γ	90°
Cell volume	1806.11 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1682
Residual factor for significantly intense reflections	0.1061
Weighted residual factors for significantly intense reflections	0.2961
Weighted residual factors for all reflections included in the refinement	0.3586
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
234576 (current)	2019-11-23	cif/ Adding structures of 4036341 via cif-deposit CGI script.	4036341.cif