Crystallography Open Database

Information card for entry 7242260

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Coordinates	7242260.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sulfonamide chalcone
Chemical name	(E)-3-(2-methoxyphenyl)-1-(2-(phenylsulfonylamine)phenyl)prop-2-en-1-one
Formula	C21 H16 N2 O5 S
Calculated formula	C21 H16 N2 O5 S
SMILES	S(=O)(=O)(Nc1c(C(=O)/C=C/c2cc(N(=O)=O)ccc2)cccc1)c1ccccc1
Title of publication	Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states
Authors of publication	Custodio, Jean; d'Oliveira, Giulio Demetrius Creazo; Gotardo, Fernando; Cocca, Leandro; Boni, Leonardo De; Perez, Caridad; Napolitano, Hamilton; Osório, Francisco; Valverde, Clodoaldo
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2021
a	14.0149 ± 0.0016 Å
b	7.6562 ± 0.0009 Å
c	18.38 ± 0.002 Å
α	90°
β	101.242 ± 0.004°
γ	90°
Cell volume	1934.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.0857
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261910 (current)	2021-02-12	cif/ Adding structures of 7242260 via cif-deposit CGI script.	7242260.cif