Crystallography Open Database

Information card for entry 1520448

1520447 << 1520448 >> 1520449

Preview

Coordinates	1520448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N O3 S2
Calculated formula	C16 H15 N O3 S2
SMILES	S1(=O)(=O)c2c(SC(=C\c3ccccc3)/N1C)cc(OC)cc2
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	9.7686 ± 0.0008 Å
b	10.4236 ± 0.001 Å
c	16.0412 ± 0.0015 Å
α	90.974 ± 0.008°
β	91.846 ± 0.007°
γ	107.681 ± 0.008°
Cell volume	1554.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
141405 (current)	2015-07-09	cif/ Updating files of 1520446, 1520447, 1520448, 1520449, 1520450 Original log message: Adding full bibliography for 1520446--1520450.cif.	1520448.cif
138954	2015-06-09	cif/ Adding structures of 1520446, 1520447, 1520448, 1520449, 1520450 via cif-deposit CGI script.	1520448.cif