Crystallography Open Database

Information card for entry 2240393

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Structure parameters

Common name	Crotonaldehyde semicarbazone
Chemical name	(<i>E</i>)-2-[(<i>E</i>)-But-2-en-1-ylidene]hydrazinecarboxamide
Formula	C5 H9 N3 O
Calculated formula	C5 H9 N3 O
SMILES	C/C=C/C=N/NC(=O)N
Title of publication	Crystal structures of crotonaldehyde semicarbazone and crotonaldehyde thiosemicarbazone from X-ray powder diffraction data
Authors of publication	Arfan, Atef; Rukiah, Mwaffak
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	2
Pages of publication	168 - 172
a	11.1646 ± 0.0003 Å
b	5.13891 ± 0.00009 Å
c	13.0301 ± 0.0002 Å
α	90°
β	112.35 ± 0.0011°
γ	90°
Cell volume	691.43 ± 0.03 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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
Goodness-of-fit parameter for all reflections	1.27
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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.	2240393.cif
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240393.cif
129971	2015-01-18	cif/ Adding structures of 2240393, 2240394 via cif-deposit CGI script.	2240393.cif