Crystallography Open Database

Information card for entry 2012433

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Structure parameters

Chemical name	1-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Formula	C19 H19 N O6
Calculated formula	C19 H19 N O6
SMILES	O1COc2cc(N)c(cc12)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
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	23.5477 ± 0.0004 Å
b	4.9605 ± 0.0001 Å
c	14.2556 ± 0.0008 Å
α	90°
β	100.702 ± 0.001°
γ	90°
Cell volume	1636.21 ± 0.1 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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