Crystallography Open Database

Information card for entry 4515877

Preview

Coordinates	4515877.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(Phenyl)-2,2,2-trimethylacetamide
Formula	C11 H15 N O
Calculated formula	C11 H15 N O
SMILES	C(C)(C)(C)C(=O)Nc1ccccc1
Title of publication	Supramolecular Packing of a Series of <i>N</i>-Phenylamides and the Role of NH···O=C Interactions.
Authors of publication	Pagliari, Anderson B.; Orlando, Tainára; Salbego, Paulo R. S.; Zimmer, Geórgia C; Hörner, Manfredo; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Marcos A. P.
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	10
Pages of publication	13850 - 13861
a	9.969 ± 0.003 Å
b	10.642 ± 0.003 Å
c	10.172 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1079.1 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225969 (current)	2019-11-10	cif/ Adding structures of 4515877 via cif-deposit CGI script.	4515877.cif