Crystallography Open Database

Information card for entry 4030145

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Structure parameters

Common name	compound 6
Formula	C31 H20 F3 N3 O
Calculated formula	C31 H20 F3 N3 O
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	10.8941 ± 0.0013 Å
b	19.949 ± 0.002 Å
c	11.7899 ± 0.0014 Å
α	90°
β	94.385 ± 0.002°
γ	90°
Cell volume	2554.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030145.cif
178480	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.	4030145.cif
131373	2015-02-07	cif/ Updating files of 4030145, 4030146 Original log message: Adding full bibliography for 4030145--4030146.cif.	4030145.cif
126669	2014-11-08	cif/ Adding structures of 4030145 via cif-deposit CGI script.	4030145.cif