Crystallography Open Database

Information card for entry 8107477

Preview

Coordinates	8107477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 F N O2
Calculated formula	C21 H20 F N O2
SMILES	C1(=O)C(=C\c2ccc(cc2)N2CCOCC2)\CCc2ccc(cc12)F
Title of publication	Crystal structure of (E)-7-fluoro-2-(4-morpholinobenzylidene)-3,4-dihydronaphthalen-1(2H)-one, C21H20FNO2
Authors of publication	Luo, Han-Lin; Li, Wen-Xuan; Bai, Xian-Yong; Meng, Qing-Guo; Hou, Yun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	495 - 497
a	9.2201 ± 0.0007 Å
b	9.3195 ± 0.0008 Å
c	11.4012 ± 0.0009 Å
α	103.88 ± 0.007°
β	100.987 ± 0.007°
γ	115.09 ± 0.007°
Cell volume	812.32 ± 0.14 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	0.0564
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
285179 (current)	2023-07-12	cif/ Adding structures of 8107477 via cif-deposit CGI script.	8107477.cif