Crystallography Open Database

Information card for entry 1519629

1519628 << 1519629 >> 1519630

Preview

Coordinates	1519629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 N2 O2 S
Calculated formula	C21 H26 N2 O2 S
SMILES	S(=O)(=O)(/N=C(/Nc1ccccc1)C1CCCCCC1)c1ccc(cc1)C
Title of publication	Synthesis of 3-Sulfonylamino Quinolines from 1-(2-Aminophenyl) Propargyl Alcohols through a Ag(I)-Catalyzed Hydroamination, (2 + 3) Cycloaddition, and an Unusual Strain-Driven Ring Expansion.
Authors of publication	Kumar, Yalla Kiran; Kumar, Gadi Ranjith; Reddy, Thota Jagadeshwar; Sridhar, Balasubramanian; Reddy, Maddi Sridhar
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2226 - 2229
a	7.3915 ± 0.0012 Å
b	13.779 ± 0.002 Å
c	19.135 ± 0.003 Å
α	90°
β	93.863 ± 0.003°
γ	90°
Cell volume	1944.4 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0769
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1907
Weighted residual factors for all reflections included in the refinement	0.1983
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
138312 (current)	2015-06-05	cif/ Updating files of 1519629, 1519630, 1519631 Original log message: Adding full bibliography for 1519629--1519631.cif.	1519629.cif
136352	2015-05-13	cif/ Adding structures of 1519629 via cif-deposit CGI script.	1519629.cif