Crystallography Open Database

Information card for entry 2311473

Preview

Coordinates	2311473.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-{(1<i>E</i>)-[(4-Hydroxyphenyl)iminio]methyl}naphthalen-2-olate
Formula	C17 H13 N O2
Calculated formula	C17 H13 N O2
SMILES	Oc1ccc(/[NH+]=C/c2c([O-])ccc3ccccc23)cc1
Title of publication	Zwitterionic 1-{(1<i>E</i>)-[(4-hy-droxy-phen-yl)iminio]meth-yl}naphthalen-2-olate: crystal structure and Hirshfeld surface analysis.
Authors of publication	Devika, Bhai R.; Girija, C. R.; Shalini, Suresh; Jotani, Mukesh M.; Tiekink, Edward R. T.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1674 - 1678
a	15.7473 ± 0.0014 Å
b	7.3042 ± 0.0005 Å
c	22.7257 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2613.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0704
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
245910 (current)	2019-12-25	cif/ Adding structures of 2311473 via cif-deposit CGI script.	2311473.cif