Crystallography Open Database

Information card for entry 4026361

Preview

Coordinates	4026361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O
Calculated formula	C14 H14 N2 O
SMILES	c1([nH]cc2nc3ccccc3c2c1)OCCC
Title of publication	Development of a Two-Step Route to 3-PBC and βCCt, Two Agents Active against Alcohol Self-Administration in Rodent and Primate Models
Authors of publication	Ojas A. Namjoshi; Angelica Gryboski; German O. Fonseca; Michael L. Van Linn; Zhi-jian Wang; Jeffrey R. Deschamps; James M. Cook
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4721 - 4727
a	5.1335 ± 0.0014 Å
b	10.319 ± 0.003 Å
c	10.983 ± 0.003 Å
α	75.541 ± 0.009°
β	84.199 ± 0.01°
γ	88.679 ± 0.01°
Cell volume	560.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1124
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.2292
Weighted residual factors for all reflections included in the refinement	0.2469
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
178442 (current)	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 4/02/63.	4026361.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026361.cif
38716	2012-03-06	../uploads/cif-deposit/cod/cif Adding structures of 4026361 via cif-deposit CGI script.	4026361.cif