Crystallography Open Database

Information card for entry 4026582

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Structure parameters

Formula	C16 H16 N4 O
Calculated formula	C16 H16 N4 O
SMILES	n12ccccc1nc(c2Nc1ncccc1)C(=O)C(C)C
Title of publication	Reaction of β-Lactam Carbenes with 2-Pyridyl Isonitriles: A One-Pot Synthesis of 2-Carbonyl-3-(pyridylamino)imidazo[1,2-a]pyridines Useful as Fluorescent Probes for Mercury Ion
Authors of publication	Na Shao; Guang-Xian Pang; Cai-Xia Yan; Gao-Feng Shi; Ying Cheng
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7458 - 7465
a	8.41 ± 0.0017 Å
b	10.721 ± 0.002 Å
c	15.596 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1406.2 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.042
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026582.cif
178444	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 4/02/65.	4026582.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026582.cif
39684	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026582 via cif-deposit CGI script.	4026582.cif