Crystallography Open Database

Information card for entry 8104893

Preview

Coordinates	8104893.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	<i>N</i>-Benzyl-</i>N</i>-nicotinoyl-nicotine amide
Chemical name	<i>N</i>-Benzyl-</i>N</i>-nicotinoyl-nicotine amide
Formula	C19 H15 N3 O2
Calculated formula	C19 H15 N3 O2
SMILES	O=C(N(C(=O)c1cnccc1)Cc1ccccc1)c1cnccc1
Title of publication	Crystal structure of N-benzyl-N-nicotinoyl-nicotine amide C19H15N3O2
Authors of publication	Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	101 - 103
a	18.4336 ± 0.0013 Å
b	6.0321 ± 0.0004 Å
c	15.0585 ± 0.001 Å
α	90°
β	112.171 ± 0.003°
γ	90°
Cell volume	1550.6 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
274030 (current)	2022-03-28	cif/ Adding structures of 8104893 via cif-deposit CGI script.	8104893.cif