Crystallography Open Database

Information card for entry 8104669

Preview

Coordinates	8104669.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/c2c(cncc2)F)CCc2ccc(cc12)OC
Title of publication	Crystal structure of (E)-2-((3-fluoropyridin-4-yl)methylene)-7-methoxy-3,4-dihydronaphthalen-1(2H)-one, C17H14FNO2
Authors of publication	Wang, Chen; Wang, Lei; Meng, Qing-Guo; Huang, Zhi-Xin; Ma, Nuan-Nuan; 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	1073 - 1075
a	8.0937 ± 0.0008 Å
b	7.1326 ± 0.0006 Å
c	22.367 ± 0.002 Å
α	90°
β	90.863 ± 0.009°
γ	90°
Cell volume	1291.1 ± 0.2 Å³
Cell temperature	99.97 ± 0.16 K
Ambient diffraction temperature	99.97 ± 0.16 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	0.049
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
273497 (current)	2022-03-07	cif/ Adding structures of 8104669 via cif-deposit CGI script.	8104669.cif