Crystallography Open Database

Information card for entry 1504897

Preview

Coordinates	1504897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N5 O5
Calculated formula	C23 H26 N5 O5
SMILES	O=C(Nc1nc2nc(ccc2cc1)/C=C/c1c(nccc1)N(C(=O)C)C(=O)C)C.O.OCC
Title of publication	A 1,8-naphthyridine-based fluorescent chemodosimeter for the rapid detection of Zn2+ and Cu2+.
Authors of publication	Yu, Ming-Ming; Li, Zhan-Xian; Wei, Liu-He; Wei, Dong-Hui; Tang, Ming-Sheng
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	22
Pages of publication	5115 - 5118
a	7.9753 ± 0.0009 Å
b	16.4471 ± 0.0019 Å
c	19.293 ± 0.003 Å
α	90°
β	99.295 ± 0.009°
γ	90°
Cell volume	2497.4 ± 0.6 Å³
Cell temperature	292 ± 3 K
Ambient diffraction temperature	292 ± 3 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1607
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.1867
Weighted residual factors for all reflections included in the refinement	0.2051
Goodness-of-fit parameter for all reflections included in the refinement	1.531
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504897.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504897.cif
42443	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504897, 1504898 via cif-deposit CGI script.	1504897.cif