Crystallography Open Database

Information card for entry 8104676

Preview

Coordinates	8104676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 F N O2
Calculated formula	C17 H14 F N O2
SMILES	C1(=O)C(=C\c2cncc(c2)OC)\CCc2ccc(cc12)F
Title of publication	Crystal structure and anti-inflammatory activity of (E)-7-fluoro-2-((5-methoxypyridin-3-yl)methylene)-3,4-dihydronaphthalen-1(2H)-one, C17H14FNO2
Authors of publication	Sun, Jia-Jia; Zhang, Xiao-Fan; Meng, Qing-Guo; Li, Hong-Juan; Wang, Chun-Hua
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	1097 - 1099
a	15.5754 ± 0.0012 Å
b	7.4828 ± 0.0006 Å
c	23.0981 ± 0.0018 Å
α	90°
β	90.797 ± 0.007°
γ	90°
Cell volume	2691.8 ± 0.4 Å³
Cell temperature	100 ± 0.18 K
Ambient diffraction temperature	100 ± 0.18 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
273504 (current)	2022-03-07	cif/ Adding structures of 8104676 via cif-deposit CGI script.	8104676.cif