Crystallography Open Database

Information card for entry 1516973

Preview

Structure parameters

Formula	C20 H15 N3 O
Calculated formula	C20 H15 N3 O
SMILES	c1(ccc2ccccc2c1/C=N/c1cc(c2ccccc2)[nH]n1)O
Title of publication	A napthelene-pyrazol conjugate: Al(iii) ion-selective blue shifting chemosensor applicable as biomarker in aqueous solution.
Authors of publication	Mukherjee, Manjira; Pal, Siddhartha; Lohar, Somenath; Sen, Buddhadeb; Sen, Supriti; Banerjee, Samya; Banerjee, Snehasis; Chattopadhyay, Pabitra
Journal of publication	The Analyst
Year of publication	2014
Journal volume	139
Journal issue	19
Pages of publication	4828 - 4835
a	5.3994 ± 0.0012 Å
b	14.277 ± 0.004 Å
c	20.499 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1580.2 ± 0.7 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	0.2337
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516973.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516973.cif
123365	2014-09-08	cif/ Updating files of 1516973 Original log message: Adding full bibliography for 1516973.cif.	1516973.cif
119802	2014-07-09	cif/ Adding structures of 1516973 via cif-deposit CGI script.	1516973.cif