Crystallography Open Database

Information card for entry 8104739

Preview

Coordinates	8104739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 N O S
Calculated formula	C9 H11 N O S
Title of publication	Crystal structure of (E)-3-(dimethylamino)-1-(thiophen-3-yl)prop-2-en-1-one, C9H11NOS
Authors of publication	Yoo, Miri; Koh, Dongsoo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	871 - 872
a	6.0194 ± 0.0004 Å
b	20.9249 ± 0.0013 Å
c	7.7103 ± 0.0005 Å
α	90°
β	107.783 ± 0.002°
γ	90°
Cell volume	924.75 ± 0.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0443
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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