Crystallography Open Database

Information card for entry 2311884

Preview

Coordinates	2311884.cif
Original IUCr paper	HTML

Structure parameters

Common name	N-benzylnicotinamide
Chemical name	3-Aminocarbonyl-1-benzylpyridinium bromide
Formula	C13 H13 Br N2 O
Calculated formula	C13 H13 Br N2 O
SMILES	[Br-].O=C(N)c1c[n+](Cc2ccccc2)ccc1
Title of publication	N-Benzylnicotinamide and N-benzyl-1,4-dihydronicotinamide: useful models for NAD<sup>+</sup> and NADH.
Authors of publication	Moore, John M.; Hall, Jasmine M.; Dilling, Wendell L.; Jensen, Anton W.; Squattrito, Philip J.; Giolando, Patrick; Kirschbaum, Kristin
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 7
Pages of publication	531 - 535
a	4.7443 ± 0.0003 Å
b	39.332 ± 0.002 Å
c	6.7618 ± 0.0004 Å
α	90°
β	100.99 ± 0.003°
γ	90°
Cell volume	1238.63 ± 0.13 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
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	0.0386
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.255
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246153 (current)	2019-12-26	cif/ Adding structures of 2311884, 2311885 via cif-deposit CGI script.	2311884.cif