Crystallography Open Database

Information card for entry 2243244

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Structure parameters

Chemical name	(<i>E</i>)-<i>N</i>'-[(1-Chloro-3,4-dihydronaphthalen-2-yl)methylidene]\ benzohydrazide monohydrate
Formula	C18 H17 Cl N2 O2
Calculated formula	C18 H17 Cl N2 O2
SMILES	ClC1=C(/C=N/NC(=O)c2ccccc2)CCc2ccccc12.O
Title of publication	Crystal structure, DFT and Hirshfeld surface analysis of (<i>E</i>)-<i>N</i>'-[(1-chloro-3,4-dihydronaphthalen-2-yl)methylidene]benzohydrazide monohydrate
Authors of publication	Arjun, H. A.; Anil Kumar, G. N.; Elancheran, R.; Kabilan, S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	2
Pages of publication	132 - 136
a	26.2059 ± 0.0018 Å
b	4.8119 ± 0.0003 Å
c	12.8084 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1615.14 ± 0.19 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 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	0.0894
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2243244.cif 2243244.hkl
246739	2020-01-11	cif/ hkl/ Adding structures of 2243244 via cif-deposit CGI script.	2243244.cif 2243244.hkl