Crystallography Open Database

Information card for entry 2023495

2023494 << 2023495 >> 2023496

Preview

Coordinates	2023495.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-2-Cyano-<i>N</i>'-(3,4,5-trimethoxybenzylidene)acetohydrazide
Formula	C13 H15 N3 O4
Calculated formula	C13 H15 N3 O4
SMILES	O(c1cc(/C=N/NC(=O)CC#N)cc(OC)c1OC)C
Title of publication	Crystal structure and Hirshfeld surface analysis of (E)-2-cyano-N′-(3,4,5-trimethoxybenzylidene)acetohydrazide
Authors of publication	Maheswari, Subramani Uma; Senthilkumar, Srinivasan; Selvanayagam, Sivashanmugam
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	6
a	13.9944 ± 0.0008 Å
b	11.0371 ± 0.0007 Å
c	9.056 ± 0.0005 Å
α	90°
β	99.936 ± 0.002°
γ	90°
Cell volume	1377.79 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1228
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
299613 (current)	2025-05-10	cif/ Adding structures of 2023495 via cif-deposit CGI script.	2023495.cif