Crystallography Open Database

Information card for entry 1551655

Preview

Coordinates	1551655.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-Cyano-N-cyclohexylacetamide
Formula	C9 H14 N2 O
Calculated formula	C9 H14 N2 O
SMILES	O=C(NC1CCCCC1)CC#N
Title of publication	Crystal Structure of 2-Cyano-N-cyclohexylacetamide
Authors of publication	Sharma, Preetika; Anthal, Sumati; Prakash, V.; Vasu; Gupta, Vivek K.; Kant, Rajni
Journal of publication	X-ray Structure Analysis Online
Year of publication	2014
Journal volume	30
Pages of publication	17
a	12.057 ± 0.002 Å
b	4.7671 ± 0.0008 Å
c	16.327 ± 0.004 Å
α	90°
β	96.5 ± 0.02°
γ	90°
Cell volume	932.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.112
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.2067
Weighted residual factors for all reflections included in the refinement	0.2316
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
291258 (current)	2024-04-17	Updated bibliographic information in entry 1551655.	1551655.cif
216266	2019-06-20	cif/ Adding structures of 1551655 via cif-deposit CGI script.	1551655.cif