Crystallography Open Database

Information card for entry 2108295

Preview

Coordinates	2108295.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2'-(4-Hydroxybenzylidene)isonicotinohydrazide monohydrate
Chemical name	2'-(4-Hydroxybenzylidene)isonicotinohydrazide monohydrate
Formula	C13 H13 N3 O3
Calculated formula	C13 H13 N3 O3
SMILES	n1ccc(cc1)C(=O)N/N=C/c1ccc(O)cc1.O
Title of publication	Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane
Authors of publication	Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	6
a	7.0488 ± 0.0015 Å
b	12.15 ± 0.003 Å
c	28.649 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2453.6 ± 1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.1173
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
212030 (current)	2018-11-17	cif/ Adding structures of 2108294, 2108295 via cif-deposit CGI script.	2108295.cif