Crystallography Open Database

Information card for entry 2012434

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Structure parameters

Chemical name	1-(6-amino-1,3-benzodioxol-5-yl)-3-[4-(N,N-dimethylamino)phenyl]prop-2-en-1-one
Formula	C18 H18 N2 O3
Calculated formula	C18 H18 N2 O3
SMILES	O1COc2cc(N)c(cc12)C(=O)/C=C/c1ccc(N(C)C)cc1
Title of publication	A comparison of the supramolecular structures of 1-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and 1-(6-amino-1,3-benzodioxol-5-yl)-3-[4-(<i>N</i>,<i>N</i>-dimethylamino)phenyl]prop-2-en-1-one
Authors of publication	Low, John N.; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Albornoz, Andrea; Abonia, Rodrigo
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	1
Pages of publication	o42 - o45
a	9.5849 ± 0.0002 Å
b	12.3218 ± 0.0004 Å
c	13.3304 ± 0.0004 Å
α	83.4617 ± 0.0014°
β	80.2411 ± 0.0017°
γ	85.7271 ± 0.0016°
Cell volume	1539.04 ± 0.08 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.081
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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