Crystallography Open Database

Information card for entry 2022592

2022591 << 2022592 >> 2022593

Preview

Coordinates	2022592.cif
Original IUCr paper	HTML

Structure parameters

Common name	2,7-Dihydroxynaphthalene–isoniazid (1/1)
Chemical name	Naphthalene-2,7-diol; pyridine-4-carbohydrazide
Formula	C16 H15 N3 O3
Calculated formula	C16 H15 N3 O3
SMILES	c1c(ccc2ccc(cc12)O)O.C(=O)(c1ccncc1)NN
Title of publication	Crystal structures of cocrystals of 2,7-dihydroxynaphthalene with isoniazid and piracetam
Authors of publication	González-González, Juan Saulo; Valiente Flores, Miguel Eulalio; Flores-Alamo, Marco; López-Macías, Elizabeth; Martínez-Martínez, Francisco Javier; García-Ortega, Héctor
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	5
a	10.0118 ± 0.0008 Å
b	11.8026 ± 0.0008 Å
c	13.6496 ± 0.0008 Å
α	65.234 ± 0.006°
β	73.354 ± 0.006°
γ	78.437 ± 0.006°
Cell volume	1397.18 ± 0.18 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0464
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
274468 (current)	2022-04-12	cif/ hkl/ Adding structures of 2022592, 2022593 via cif-deposit CGI script.	2022592.cif