Crystallography Open Database

Information card for entry 8103152

Preview

Coordinates	8103152.cif
External links	PubChem

Structure parameters

Formula	C15 H17 N5 O
Calculated formula	C15 H17 N5 O
SMILES	O(c1c(/C=N/C(=C(N)/C#N)C#N)ccc(N(C)C)c1)CC
Title of publication	Crystal structure of (Z)-2-amino-3-[(E)-4-(dimethylamino)-2-ethoxybenzylideneamino]-2-butenedinitrile, C15H17N5O
Authors of publication	Byung-Soon Kim; Shinya Matsumoto; Young-A Son
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	385
a	11.4595 ± 0.0006 Å
b	10.4624 ± 0.0005 Å
c	14.1316 ± 0.0006 Å
α	90°
β	114.325 ± 0.002°
γ	90°
Cell volume	1543.88 ± 0.13 Å³
Cell temperature	296.1 K
Ambient diffraction temperature	296.1 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 significantly intense reflections	0.0519
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.211
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8103152.cif
176466	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103152.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103152.cif
29133	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103152 via cif-deposit CGI script.	8103152.cif