Crystallography Open Database

Information card for entry 4030146

Preview

Coordinates	4030146.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 3
Formula	C29 H22 F3 N3 O
Calculated formula	C29 H22 F3 N3 O
SMILES	c1(c(c(nc2c1c(C)nn2c1ccccc1)C(F)(F)F)C(=O)c1ccccc1)c1cc(ccc1)CC
Title of publication	Axial chirality of 4-arylpyrazolo[3,4-b]pyridines. Conformational analysis and absolute configuration.
Authors of publication	Gunasekaran, Pethaiah; Perumal, Subbu; Menéndez, J Carlos; Mancinelli, Michele; Ranieri, Silvia; Mazzanti, Andrea
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	22
Pages of publication	11039 - 11050
a	8.659 ± 0.003 Å
b	10.157 ± 0.004 Å
c	14.308 ± 0.005 Å
α	97.338 ± 0.004°
β	94.911 ± 0.004°
γ	107.3 ± 0.004°
Cell volume	1181.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1012
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
178480 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01.	4030146.cif
131373	2015-02-07	cif/ Updating files of 4030145, 4030146 Original log message: Adding full bibliography for 4030145--4030146.cif.	4030146.cif
126670	2014-11-08	cif/ Adding structures of 4030146 via cif-deposit CGI script.	4030146.cif