Crystallography Open Database

Information card for entry 1502729

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Structure parameters

Formula	C11 H16 N2 O
Calculated formula	C11 H16 N2 O
SMILES	O=C(Nc1nc(ccc1)C)C(C)(C)C
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	11.0135 ± 0.0002 Å
b	10.1491 ± 0.0002 Å
c	19.8528 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2219.09 ± 0.07 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1502729.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.	1502729.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502729.cif
36678	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502729 via cif-deposit CGI script.	1502729.cif