Crystallography Open Database

Information card for entry 1520450

1520449 << 1520450 >> 1520451

Preview

Coordinates	1520450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O2 S2
Calculated formula	C17 H17 N O2 S2
SMILES	S1c2cc(ccc2S(=O)(=O)N(CC\1=C/c1ccccc1)C)C
Title of publication	Use of Elemental Sulfur or Selenium in a Novel One-Pot Copper-Catalyzed Tandem Cyclization of Functionalized Ynamides Leading to Benzosultams.
Authors of publication	Siva Reddy, Alla; Kumara Swamy, K. C.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	2996 - 2999
a	6.63588 ± 0.00015 Å
b	12.9255 ± 0.0003 Å
c	19.0476 ± 0.0004 Å
α	90°
β	93.665 ± 0.002°
γ	90°
Cell volume	1630.41 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
141405 (current)	2015-07-09	cif/ Updating files of 1520446, 1520447, 1520448, 1520449, 1520450 Original log message: Adding full bibliography for 1520446--1520450.cif.	1520450.cif
138954	2015-06-09	cif/ Adding structures of 1520446, 1520447, 1520448, 1520449, 1520450 via cif-deposit CGI script.	1520450.cif