Crystallography Open Database

Information card for entry 7221740

Preview

Coordinates	7221740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N O2.5
Calculated formula	C19 H18 N O2.5
SMILES	O.c1(c2cc(ccc2c(=O)n2CCCc12)OC)c1ccccc1
Title of publication	Microwave-assisted, ruthenium-catalyzed intramolecular amide-alkyne annulation for the rapid synthesis of fused tricyclic isoquinolinones
Authors of publication	Basireddy, Venkata Subba Reddy; Swamy, T.; Maheshwar Rao, B.; Yadav, Jhillu S.; Ravinder, Vadde; Balasubramanian, Sridhar
Journal of publication	RSC Adv.
Year of publication	2015
a	14.3475 ± 0.0011 Å
b	11.0883 ± 0.0011 Å
c	20.423 ± 0.002 Å
α	90°
β	107.064 ± 0.002°
γ	90°
Cell volume	3106.1 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7221740.cif
153046	2015-08-07	cif/ Adding structures of 7221740 via cif-deposit CGI script.	7221740.cif