Crystallography Open Database

Information card for entry 8106824

Preview

Coordinates	8106824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N O3.5
Calculated formula	C16 H12 N O3.5
SMILES	Oc1ccc(/N=C/2C=CC(=O)c3cccc(O)c23)cc1.O
Title of publication	Crystal structure of 5-hydroxy-4-((4-hydroxyphenyl)imino)naphthalen-1(4H)-one monohydrate, C16H11NO3 · 0.5H2O
Authors of publication	Benites, Julio; Valderrama, Jaime A.; Estela, Cynthia; Ríos, David; Cárdenas, Alejandro; Brito, Iván
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	199 - 201
a	7.4445 ± 0.0003 Å
b	13.7846 ± 0.0007 Å
c	14.0875 ± 0.0009 Å
α	109.945 ± 0.005°
β	101.686 ± 0.004°
γ	101.735 ± 0.004°
Cell volume	1271.14 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0392
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8106824.cif
281257	2023-03-02	cif/ Adding structures of 8106824 via cif-deposit CGI script.	8106824.cif