Crystallography Open Database

Information card for entry 8107111

Preview

Coordinates	8107111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 F3 N2 O2
Calculated formula	C16 H11 F3 N2 O2
SMILES	O1C2=C(C(C(=C1N)C#N)c1cc(F)c(F)c(c1)F)C(=O)CCC2
Title of publication	Crystal structure of 2-amino-4-(3,4,5-trifluorophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C16H11F3N2O2
Authors of publication	Zhang, Xi-Ping; Yu, Fei-Jiang; He, Xiang-Ming; Zou, De-Hong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1093 - 1094
a	8.3288 ± 0.0005 Å
b	8.6385 ± 0.0008 Å
c	11.6004 ± 0.0008 Å
α	111.488 ± 0.007°
β	94.705 ± 0.006°
γ	99.107 ± 0.006°
Cell volume	757.87 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	0.568
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
282820 (current)	2023-04-25	cif/ Adding structures of 8107111 via cif-deposit CGI script.	8107111.cif