Crystallography Open Database

Information card for entry 8104847

Preview

Coordinates	8104847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 N3 O2
Calculated formula	C22 H15 N3 O2
SMILES	c1(nc(c2ccccc2)nc(n1)OCC#C)Oc1ccc2c(c1)cccc2
Title of publication	The crystal structure of 2-(naphthalen-2-yloxy)-4-phenyl-6-(prop-2-yn-1-yloxy)-1,3,5-triazine, C22H15N3O2
Authors of publication	Li, Jin; Zuo, Zhenyu; Chen, Yan; Liu, Yali; Yin, Dachuan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	413 - 415
a	5.7613 ± 0.0004 Å
b	12.3545 ± 0.0007 Å
c	13.3427 ± 0.0008 Å
α	110.002 ± 0.002°
β	98.837 ± 0.002°
γ	94.263 ± 0.002°
Cell volume	873.56 ± 0.1 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 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	0.0702
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273930 (current)	2022-03-23	cif/ Adding structures of 8104847 via cif-deposit CGI script.	8104847.cif