Crystallography Open Database

Information card for entry 8104677

Preview

Coordinates	8104677.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/c2cnc(cc2)OC)CCc2ccc(cc12)F
Title of publication	Crystal structure of (E)-7-fluoro-2-((6-methoxypyridin-3-yl)methylene)-3,4-dihydronaphthalen-1(2H)-one, C17H14FNO2
Authors of publication	Su, Xiang-Yi; Zhang, Xiao-Fan; Meng, Qing-Guo; Li, Hong-Juan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	1101 - 1103
a	7.384 ± 0.0006 Å
b	10.9208 ± 0.0008 Å
c	16.7006 ± 0.0015 Å
α	90°
β	101.032 ± 0.009°
γ	90°
Cell volume	1321.84 ± 0.19 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
273505 (current)	2022-03-07	cif/ Adding structures of 8104677 via cif-deposit CGI script.	8104677.cif