Crystallography Open Database

Information card for entry 8107103

Preview

Coordinates	8107103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2.35 H1.88 F0.71 N0.24 O0.24
Calculated formula	C2.35294 H1.88235 F0.705882 N0.235294 O0.235294
Title of publication	Crystal structure of 2-amino-4-(3,5-ditrifluoromethylphenyl)-3-cyano-7,7-dimethyl-5-oxo-4H-5,6,7,8-tetrahydrobenzo[b]pyran, C20H16F6N2O2
Authors of publication	Liu, Zhi-Jun; li, Yan; Lu, Shi-Qing; Xu, Yan-Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1075 - 1076
a	8.6192 ± 0.0006 Å
b	10.0012 ± 0.0011 Å
c	12.8047 ± 0.0008 Å
α	110.699 ± 0.008°
β	95.859 ± 0.006°
γ	99.141 ± 0.007°
Cell volume	1004.36 ± 0.16 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	0.1245
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1489
Weighted residual factors for all reflections included in the refinement	0.1918
Goodness-of-fit parameter for all reflections included in the refinement	0.585
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
282771 (current)	2023-04-20	cif/ Adding structures of 8107103 via cif-deposit CGI script.	8107103.cif