Crystallography Open Database

Information card for entry 8107402

Preview

Coordinates	8107402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 Cl N3 O2
Calculated formula	C15 H14 Cl N3 O2
SMILES	Clc1ncccc1C(=O)NC(=O)Nc1cc(cc(c1)C)C
Title of publication	Hydrogen bonded dimers in the crystal structure of 2-chloro-N-((3,5-dimethylphenyl)carbamoyl)-nicotinamide, C30H28Cl2N6O4
Authors of publication	Wang, Yi-Ning; Min, Li-Jing; Han, Liang; Liu, Xing-Hai; Sun, Guo-Xiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	227 - 229
a	15.812 ± 0.005 Å
b	8.82 ± 0.003 Å
c	22.615 ± 0.007 Å
α	90°
β	109.814 ± 0.01°
γ	90°
Cell volume	2967.2 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0854
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
284509 (current)	2023-06-20	cif/ Adding structures of 8107402 via cif-deposit CGI script.	8107402.cif