Crystallography Open Database

Information card for entry 8104684

Preview

Coordinates	8104684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O3
Calculated formula	C17 H15 N O3
SMILES	C1(=O)/C(=C/c2cccc(n2)OC)CCc2ccc(cc12)O
Title of publication	Crystal structure of (E)-7-hydroxy-2-((6-methoxypyridin-2-yl)methylene)-3,4-dihydronaphthalen-1(2H)-one, C17H15NO3
Authors of publication	Liang, Lun-Hai; Zhao, Feng-Lan; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	1125 - 1127
a	7.5016 ± 0.0004 Å
b	13.675 ± 0.0008 Å
c	14.8557 ± 0.0009 Å
α	115.469 ± 0.006°
β	91.726 ± 0.005°
γ	97.325 ± 0.005°
Cell volume	1358.48 ± 0.15 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
273527 (current)	2022-03-08	cif/ Adding structures of 8104684 via cif-deposit CGI script.	8104684.cif