Crystallography Open Database

Information card for entry 8104946

Preview

Coordinates	8104946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O3
Calculated formula	C17 H15 N O3
SMILES	C1(=O)/C(=C/c2cnc(cc2)OC)CCc2ccc(cc12)O
Title of publication	Crystal structure of (E)-7-hydroxy-2-((6-methoxypyridin-3-yl)methylene)-3, 4-dihydronaphthalen-1(2H)-one, C17H15NO3
Authors of publication	Zhang, Sheng-Nan; 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	1 - 3
a	4.397 ± 0.0003 Å
b	13.8942 ± 0.0008 Å
c	22.0484 ± 0.0014 Å
α	90°
β	91.099 ± 0.006°
γ	90°
Cell volume	1346.75 ± 0.15 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	4
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	0.0506
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
274109 (current)	2022-03-30	cif/ Adding structures of 8104946 via cif-deposit CGI script.	8104946.cif