Crystallography Open Database

Information card for entry 4026360

Preview

Coordinates	4026360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H0 N2 O
Calculated formula	C14 H14 N2 O
SMILES	c1(ccc2[nH]c3ccccc3c2n1)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	14.2022 ± 0.0011 Å
b	14.2864 ± 0.0009 Å
c	11.7464 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2383.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4026360.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026360.cif
38715	2012-03-06	../uploads/cif-deposit/cod/cif Adding structures of 4026360 via cif-deposit CGI script.	4026360.cif