Crystallography Open Database

Information card for entry 4026564

Preview

Coordinates	4026564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N3 O
Calculated formula	C15 H19 N3 O
SMILES	c1(N(C)C)c(ccc2cccc(N(C)C)c12)/C=N/O
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	8.3498 ± 0.0011 Å
b	10.0042 ± 0.0013 Å
c	17.756 ± 0.002 Å
α	98.894 ± 0.003°
β	102.414 ± 0.003°
γ	101.285 ± 0.003°
Cell volume	1390.3 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1132
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4026564.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026564.cif
39472	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026564 via cif-deposit CGI script.	4026564.cif