Crystallography Open Database

Information card for entry 8106896

Preview

Coordinates	8106896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 F3 N2 O2
Calculated formula	C18 H15 F3 N2 O2
SMILES	C12=C(C(=O)CC(C1)(C)C)C(C(=C(O2)N)C#N)c1cc(c(c(c1)F)F)F
Title of publication	Crystal structure of 2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(3,4,5-trifluorophenyl)-4H-5,6,7,8-tetrahydrobenzo[b]pyran, C18H15F3N2O2
Authors of publication	Meng, Qinghua; Zhang, Shuan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	427 - 428
a	9.5271 ± 0.0008 Å
b	17.2629 ± 0.0009 Å
c	10.556 ± 0.0009 Å
α	90°
β	113.526 ± 0.004°
γ	90°
Cell volume	1591.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
281769 (current)	2023-03-09	cif/ Adding structures of 8106896 via cif-deposit CGI script.	8106896.cif