Crystallography Open Database

Information card for entry 2242819

Preview

Coordinates	2242819.cif
Original IUCr paper	HTML

Structure parameters

Common name	(<i>E</i>)-<i>N</i>'-(2-Bromobenzylidene)-4-methylbenzohydrazide
Chemical name	(<i>E</i>)-4-Methyl-<i>N</i>'-(2-bromobenzylidene)benzohydrazide
Formula	C15 H13 Br N2 O
Calculated formula	C15 H13 Br N2 O
SMILES	Brc1c(/C=N/NC(=O)c2ccc(cc2)C)cccc1
Title of publication	Synthesis, X-ray crystal structure, Hirshfeld surface analysis and DFT studies of (<i>E</i>)-<i>N</i>'-(2-bromobenzylidene)-4-methylbenzohydrazide
Authors of publication	Anitha, Azhagan Ganapathi; Arunagiri, Chidambaram; Subashini, Annamalai
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	2
Pages of publication	109 - 114
a	9.6002 ± 0.001 Å
b	11.5584 ± 0.0013 Å
c	12.5823 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1396.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
213117 (current)	2019-01-16	cif/ Adding structures of 2242819 via cif-deposit CGI script.	2242819.cif