Crystallography Open Database

Information card for entry 8104947

Preview

Coordinates	8104947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O3
Calculated formula	C18 H17 N O3
SMILES	C1(=O)/C(=C/c2c(nccc2)OC)CCc2ccc(cc12)OC
Title of publication	Crystal structure of (E)-7-methoxy-2-((2-methoxypyridin-3-yl)methylene)-3,4-dihydronaphthalen-1 (2H)-one, C18H17NO3
Authors of publication	Ma, Guang-Qun; Zhao, Feng-Lan; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	1
Pages of publication	5 - 7
a	7.4638 ± 0.0008 Å
b	8.0392 ± 0.0008 Å
c	12.6767 ± 0.0011 Å
α	108.187 ± 0.008°
β	94.029 ± 0.007°
γ	95.071 ± 0.008°
Cell volume	715.95 ± 0.13 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.0742
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.146
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
274110 (current)	2022-03-30	cif/ Adding structures of 8104947 via cif-deposit CGI script.	8104947.cif