Crystallography Open Database

Information card for entry 1551696

Preview

Coordinates	1551696.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(2-Methyl-4-nitro-1H-imidazol-1-yl)-N'- [(1E)-1-phenylethylidene]acetohydrazide
Formula	C14 H15 N5 O3
Calculated formula	C14 H15 N5 O3
SMILES	N(=C(c1ccccc1)\C)\NC(=O)Cn1cc(nc1C)N(=O)=O
Title of publication	Crystal Structure of 2-(2-Methyl-4-nitro-1H-imidazol-1-yl)-N^\|^prime;-[(1E)-1-phenylethylidene]acetohydrazide
Authors of publication	VINUTHA, N.; FRANK, Priya V.; KALLURAYA, Balakrishna; ANTHAL, Sumati; Rajnikant,; GUPTA, Vivek K.; REVANNASIDDAIAH, D.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2013
Journal volume	29
Journal issue	0
Pages of publication	9
a	10.8689 ± 0.0004 Å
b	10.5644 ± 0.0003 Å
c	12.9608 ± 0.0004 Å
α	90°
β	94.606 ± 0.003°
γ	90°
Cell volume	1483.4 ± 0.08 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
216307 (current)	2019-06-20	cif/ Adding structures of 1551696 via cif-deposit CGI script.	1551696.cif