Crystallography Open Database

Information card for entry 1520429

1520428 << 1520429 >> 1520430

Preview

Coordinates	1520429.cif

Structure parameters

Chemical name	N-butyryl-N-(2-cyanophenyl)butanamide
Formula	C15 H18 N2 O2
Calculated formula	C15 H18 N2 O2
SMILES	c1(c(cccc1)C#N)N(C(=O)CCC)C(=O)CCC
Title of publication	N-Butyryl-N-(2-cyanophenyl)butanamide
Authors of publication	Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	694
a	8.0497 ± 0.0002 Å
b	17.7203 ± 0.0003 Å
c	10.1483 ± 0.0003 Å
α	90°
β	102.323 ± 0.002°
γ	90°
Cell volume	1414.23 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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 all reflections	0.0479
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1520429.cif
138923	2015-06-08	cif/ Adding structures of 1520429 via cif-deposit CGI script.	1520429.cif