Crystallography Open Database

Information card for entry 7158179

Preview

Coordinates	7158179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Cl N3 O
Calculated formula	C13 H8 Cl N3 O
SMILES	ClC#Cc1cnc(NC(=O)c2ncccc2)cc1
Title of publication	Intermolecular binding preferences of haloethynyl halogen-bond donors as a function of molecular electrostatic potentials in a family of <i>N</i>-(pyridin-2-yl)amides.
Authors of publication	Abeysekera, Amila M.; Averkiev, Boris B.; Le Magueres, Pierre; Aakeröy, Christer B
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	30
Pages of publication	6671 - 6681
a	3.7981 ± 0.0001 Å
b	11.5441 ± 0.0002 Å
c	25.4972 ± 0.0004 Å
α	90°
β	91.106 ± 0.002°
γ	90°
Cell volume	1117.73 ± 0.04 Å³
Cell temperature	100 ± 0.18 K
Ambient diffraction temperature	100 ± 0.18 K
Number of distinct elements	5
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	0.0403
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268947 (current)	2021-09-06	cif/ Updating files of 7158173, 7158174, 7158175, 7158176, 7158177, 7158178, 7158179, 7158180, 7158181, 7158182, 7158183 Original log message: Adding full bibliography for 7158173--7158183.cif.	7158179.cif
267646	2021-07-20	cif/ Adding structures of 7158173, 7158174, 7158175, 7158176, 7158177, 7158178, 7158179, 7158180, 7158181, 7158182, 7158183 via cif-deposit CGI script.	7158179.cif