Crystallography Open Database

Information card for entry 1502730

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Structure parameters

Formula	C16 H20 N2 O
Calculated formula	C16 H20 N2 O
SMILES	O=C(Nc1ncccc1)C12CC3CC(C1)CC(C2)C3
Title of publication	Self-organization of 2-acylaminopyridines in the solid state and in solution.
Authors of publication	Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	38
Pages of publication	10421 - 10426
a	9.8846 ± 0.0002 Å
b	27.5538 ± 0.0006 Å
c	9.9296 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2704.41 ± 0.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1502730.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.	1502730.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502730.cif
36679	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502730 via cif-deposit CGI script.	1502730.cif