Crystallography Open Database

Information card for entry 8107583

Preview

Coordinates	8107583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 N5 O6
Calculated formula	C18 H27 N5 O6
SMILES	Oc1c(/C=N/NC(=O)c2ccccc2N)c(CO)cnc1C.O=CN(C)C.O.O
Title of publication	Crystal structure of (E)-2-amino-N′-((3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl)methylene)benzohydrazide – dimethylformamide – water (1/1/2), C15H16N4O3·C3H7NO·2H2O
Authors of publication	Wang, Xue; Han, Jie; Zheng, Jing; Yuan, Xiao-Jing; Xiong, Ying
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	861 - 862
a	11.6588 ± 0.0012 Å
b	7.0645 ± 0.0006 Å
c	25.7 ± 0.003 Å
α	90°
β	94.899 ± 0.003°
γ	90°
Cell volume	2109 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1749
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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
286674 (current)	2023-10-05	cif/ Adding structures of 8107583 via cif-deposit CGI script.	8107583.cif