Crystallography Open Database

Information card for entry 7220077

7220076 << 7220077 >> 7220078

Preview

Coordinates	7220077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N2 O3
Calculated formula	C21 H22 N2 O3
SMILES	N1(CC[NH2+]CC1)c1ccccc1.Oc1c(cc2c(c1)cccc2)C(=O)[O-]
Title of publication	Supramolecular Assemblies of 2-hydroxy-3-naphthoic Acid and N-Heterocycles via Various Strong Hydrogen Bonds and Weak X•••π (X= C‒H, π) Interactions
Authors of publication	Pan, Yanyan; Xing, Peiqi; Geng, Xiujuan; Zhu, Yujing; Liu, Faqian; Wang, Lei
Journal of publication	RSC Adv.
Year of publication	2015
a	6.2836 ± 0.0006 Å
b	8.1666 ± 0.001 Å
c	34.87 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1789.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1138
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
180531 (current)	2016-03-26	cif/7/22/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/22/00.	7220077.cif
135183	2015-04-09	cif/ Adding structures of 7220074, 7220075, 7220076, 7220077, 7220078, 7220079, 7220080 via cif-deposit CGI script.	7220077.cif