Crystallography Open Database

Information card for entry 1569076

Preview

Coordinates	1569076.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Isobavachalcone
Formula	C20 H20 O4
Calculated formula	C20 H20 O4
SMILES	Oc1c(C(=O)/C=C/c2ccc(O)cc2)ccc(O)c1CC=C(C)C
Title of publication	Naturally Occurring Chalcones with Aggregation-Induced Emission Enhancement Characteristics.
Authors of publication	Budziak-Wieczorek, Iwona; Kamiński, Daniel; Skrzypek, Alicja; Ciołek, Anna; Skrzypek, Tomasz; Janik-Zabrotowicz, Ewa; Arczewska, Marta
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2023
Journal volume	28
Journal issue	8
Pages of publication	3412
a	19.354 ± 0.004 Å
b	15.2873 ± 0.0018 Å
c	7.2681 ± 0.0011 Å
α	90°
β	97.215 ± 0.018°
γ	90°
Cell volume	2133.4 ± 0.6 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
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	0.3082
Residual factor for significantly intense reflections	0.2758
Weighted residual factors for significantly intense reflections	0.5307
Weighted residual factors for all reflections included in the refinement	0.5557
Goodness-of-fit parameter for all reflections included in the refinement	1.918
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283550 (current)	2023-05-06	cif/ Adding structures of 1569076 via cif-deposit CGI script.	1569076.cif