Crystallography Open Database

Information card for entry 8107406

Preview

Coordinates	8107406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Cl F3 N3 O2
Calculated formula	C22 H19 Cl F3 N3 O2
SMILES	c1(nc2c(c(c3cc(c(cc3)OC)C(F)(F)F)n1)CCc1ccc(cc21)OCCCl)N
Title of publication	Crystal structure of 9-(2-chloroethoxy)-4-(4-methoxy-3-(trifluoromethyl)phenyl)- 5,6-dihydrobenzo[h]quinazolin-2-amine, C22H19ClF3N3O2
Authors of publication	Li, Rong-Kai; Wang, Chun-Hua; Hou, Gui-Ge; Li, Cheng-Bo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	243 - 245
a	9.8138 ± 0.0007 Å
b	10.9739 ± 0.0007 Å
c	11.6878 ± 0.0009 Å
α	62.633 ± 0.007°
β	67.095 ± 0.007°
γ	68.817 ± 0.006°
Cell volume	1003.78 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1158
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
284514 (current)	2023-06-21	cif/ Adding structures of 8107406 via cif-deposit CGI script.	8107406.cif