Crystallography Open Database

Information card for entry 8104721

Preview

Coordinates	8104721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Cl2 F3 N4 O
Calculated formula	C26 H21 Cl2 F3 N4 O
SMILES	c12c(c(c(c(c1c(=O)n(cn2)Cc1ccccc1Cl)F)F)N1CCN(CC1)Cc1ccccc1Cl)F
Title of publication	Crystal structure of 3-(2-chloro-benzyl)-7-[4-(2-chloro-benzyl)-piperazin-1-yl]-5,6,8-trifluoro-3H-quinazolin-4-one, C 26 H 21 Cl 2 F 3 N 4 O
Authors of publication	Fang, Shu-Fen; Peng, Wen-Wen; Xiong, Yuan-Zhen; Nie, Xu-Liang; Huang, Jian-Ping
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	815 - 817
a	21.218 ± 0.006 Å
b	5.9599 ± 0.0016 Å
c	9.439 ± 0.003 Å
α	90°
β	99.295 ± 0.003°
γ	90°
Cell volume	1178 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1282
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
273598 (current)	2022-03-10	cif/ Adding structures of 8104721 via cif-deposit CGI script.	8104721.cif