Crystallography Open Database

Information card for entry 7218579

Preview

Coordinates	7218579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 N2 O2
Calculated formula	C25 H22 N2 O2
SMILES	c1(c(cc(CCn2c(c3c(cccc3)n2)C#Cc2ccccc2)cc1)OC)OC
Title of publication	Regioselective one-pot, three-component synthesis of substituted 2H-indazoles from nitroarylaldehyde, alkyne and amine catalyzed by CuBr/Zn(OTf)2 system
Authors of publication	Saikia, Anil; Unnava, Ramanjaneyulu; Indukuri, Kiran; Sarkar, Sujit
Journal of publication	RSC Adv.
Year of publication	2014
a	5.1346 ± 0.0002 Å
b	15.012 ± 0.0004 Å
c	26.4598 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2039.54 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	0.747
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
180516 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218579.cif
125801	2014-10-24	cif/ Adding structures of 7218579 via cif-deposit CGI script.	7218579.cif