Crystallography Open Database

Information card for entry 8104816

Preview

Coordinates	8104816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N3 O6
Calculated formula	C15 H17 N3 O6
SMILES	O=C(N/N=C/c1ccccc1OCC(=O)O)c1ncccc1.O.O
Title of publication	The crystal structure of (E)-2-(2-((2-picolinoylhydrazono)methyl)phenoxy)acetic acid dihydrate, C15H17N3O6
Authors of publication	Xi-Shi, Tai; Zhen, Ren; Li-Li, Liu; Ai-Ling, Zhang; Li-Hua, Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	315 - 316
a	7.2155 ± 0.0008 Å
b	10.7519 ± 0.0008 Å
c	10.8562 ± 0.0008 Å
α	107.91 ± 0.007°
β	97.087 ± 0.008°
γ	100.409 ± 0.007°
Cell volume	773.68 ± 0.13 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 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	0.0783
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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
273864 (current)	2022-03-21	cif/ Adding structures of 8104816 via cif-deposit CGI script.	8104816.cif