Crystallography Open Database

Information card for entry 8107690

Preview

Coordinates	8107690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl F4 N3 O
Calculated formula	C20 H18 Cl F4 N3 O
SMILES	C1(=[NH+]C2=C(C(c3c(c(ccc3)C(F)(F)F)F)N1)CCc1ccc(cc21)OC)N.[Cl-]
Title of publication	Crystal structure of 2-amino-4-(2-fluoro-3-(trifluoromethyl)phenyl)-9-methoxy-1,4,5,6-tetrahydrobenzo[h]quinazolin-3-ium chloride, C20H18ClF4N3O
Authors of publication	Yu, Lu; Meng, Qing-Guo; Hou, Gui-Ge; Liu, Yong-Jun; Geng, Zi-Kai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1161 - 1163
a	12.5254 ± 0.0004 Å
b	12.6845 ± 0.0005 Å
c	24.149 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3836.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
287828 (current)	2023-11-28	cif/ Adding structures of 8107690 via cif-deposit CGI script.	8107690.cif