Crystallography Open Database

Information card for entry 1520446

1520445 << 1520446 >> 1520447

Preview

Coordinates	1520446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N O2 S2
Calculated formula	C16 H15 N O2 S2
SMILES	S1c2c(S(=O)(=O)N(/C1=C/c1ccccc1)C)ccc(c2)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	18.773 ± 0.002 Å
b	7.8448 ± 0.0005 Å
c	20.3148 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2991.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1094
Residual factor for significantly intense reflections	0.0928
Weighted residual factors for significantly intense reflections	0.2179
Weighted residual factors for all reflections included in the refinement	0.2402
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	1520446.cif
138954	2015-06-09	cif/ Adding structures of 1520446, 1520447, 1520448, 1520449, 1520450 via cif-deposit CGI script.	1520446.cif