Crystallography Open Database

Information card for entry 1551552

Preview

Coordinates	1551552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N2 O3
Calculated formula	C16 H16 N2 O3
SMILES	o1c(=O)c(cc2ccc(N(CC)CC)cc12)c1occn1
Title of publication	Crystal Structure of 7-(Diethylamino)-3-(2-oxazolyl)coumarin
Authors of publication	KUBO, Kanji; MATSUMOTO, Taisuke; TAKECHI, Haruko
Journal of publication	X-ray Structure Analysis Online
Year of publication	2018
Journal volume	34
Journal issue	0
Pages of publication	3
a	19.168 ± 0.005 Å
b	13.233 ± 0.003 Å
c	13.141 ± 0.003 Å
α	90°
β	121.662 ± 0.0009°
γ	90°
Cell volume	2837.1 ± 1.2 Å³
Cell temperature	123.1 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.198
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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