Crystallography Open Database

Information card for entry 8105450

Preview

Coordinates	8105450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 N4 O4
Calculated formula	C20 H26 N4 O4
SMILES	O=C(N/N=C/c1c(O)cc(OCCN2CCCCC2)cc1)c1cccnc1.O
Title of publication	Crystal structure of (E)-N′-(2-hydroxy-4-(2-(piperidin-1-yl)ethoxy)benzylidene) nicotinohydrazide monohydrate, C20H24N4O3 ⋅ H2O
Authors of publication	Chen, Xiao-Li; Sun, Le-Tao; Zhang, Qi-Long; Xu, Hong; Yang, Xian-Jiong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	6
Pages of publication	1301 - 1302
a	12.107 ± 0.003 Å
b	7.8431 ± 0.0019 Å
c	21.794 ± 0.005 Å
α	90°
β	98.233 ± 0.005°
γ	90°
Cell volume	2048.2 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0899
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
276149 (current)	2022-06-22	cif/ Adding structures of 8105450 via cif-deposit CGI script.	8105450.cif