Crystallography Open Database

Information card for entry 4027127

Preview

Coordinates	4027127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N4 O2
Calculated formula	C23 H20 N4 O2
SMILES	o1c2c(c3nc4n(ncc4cc3c1=O)c1ccccc1)ccc(N(CC)CC)c2
Title of publication	Synthesis and Properties of Fluorescence Dyes: Tetracyclic Pyrazolo[3,4-b]Pyridine-Based Coumarin Chromophores with Intramolecular Charge Transfer Character
Authors of publication	Jianhong Chen; Weimin Liu; Jingjin Ma; Haitao Xu; Jiasheng Wu; Xianglin Tang; Zhiyuan Fan; Pengfei Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3475 - 3482
a	9.417 ± 0.0018 Å
b	12.514 ± 0.003 Å
c	16.573 ± 0.004 Å
α	88.219 ± 0.01°
β	75.86 ± 0.01°
γ	80.763 ± 0.01°
Cell volume	1869.2 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0873
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027127.cif
81195	2013-04-14	cif/ Adding structures of 4027127 via cif-deposit CGI script.	4027127.cif