Crystallography Open Database

Information card for entry 4026562

Preview

Coordinates	4026562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N3
Calculated formula	C13 H13 N3
SMILES	N(c1cccc2ccc3c([nH]nc3)c12)(C)C
Title of publication	H-Bond-Assisted Intramolecular Nucleophilic Displacement of the 1-NMe2 Group in 1,8-Bis(dimethylamino)naphthalenes as a Route to Multinuclear Heterocyclic Compounds and Strained Naphthalene Derivatives
Authors of publication	Maria A. Povalyakhina; Alexander S. Antonov; Olga V. Dyablo; Valery A. Ozeryanskii; Alexander F. Pozharskii
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7157 - 7166
a	7.4737 ± 0.0014 Å
b	12.984 ± 0.002 Å
c	23.026 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2234.4 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.0676
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
178444 (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 4/02/65.	4026562.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026562.cif
39469	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026562 via cif-deposit CGI script.	4026562.cif