Crystallography Open Database

Information card for entry 7120671

7120670 << 7120671 >> 7120672

Preview

Coordinates	7120671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 N4 O3
Calculated formula	C27 H22 N4 O3
SMILES	c1ccccc1c1nnc2c(cc(c3ccc(cc3)OC)nn12)c1cccc(c1)C(=O)OCC
Title of publication	Pd-catalyzed C-H arylation of Pyridazine-based Fused 1, 2, 4-Triazoles: Overriding Selectivity at the Usual Position by Undermining of Preferred Chelate Formation
Authors of publication	Maiti, Debabrata; Srinivasan., R.; Dey, Aniruddha; Nagarajan, N. S; Kumaran, Rajendran; GANDHI, THIRUMANAVELAN
Journal of publication	Chem. Commun.
Year of publication	2017
a	8.0109 ± 0.0002 Å
b	12.2867 ± 0.0003 Å
c	12.9925 ± 0.0004 Å
α	117.379 ± 0.001°
β	91.142 ± 0.002°
γ	91.733 ± 0.002°
Cell volume	1134.23 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
201001 (current)	2017-09-19	cif/ Adding structures of 7120671 via cif-deposit CGI script.	7120671.cif