Crystallography Open Database

Information card for entry 2105622

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Structure parameters

Chemical name	E,2-(2-methylphenylhydrazono)-3-oxobutanenitrile
Formula	C11 H11 N3 O2
Calculated formula	C11 H11 N3 O2
SMILES	N#CC(=N\Nc1ccccc1OC)/C(=O)C
Title of publication	Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones
Authors of publication	Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V.
Journal of publication	Acta Crystallographica Section B
Year of publication	1999
Journal volume	55
Journal issue	6
Pages of publication	994 - 1004
a	15.236 ± 0.002 Å
b	6.618 ± 0.001 Å
c	11.379 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1147.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105622.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105622.cif
90935	2013-11-21	cif/ Adding structures of 2105619, 2105620, 2105621, 2105622, 2105623, 2105624 via cif-deposit CGI script.	2105622.cif