Crystallography Open Database

Information card for entry 4519346

4519345 << 4519346 >> 4519347

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Coordinates	4519346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 O4
Calculated formula	C21 H20 O4
Title of publication	Hybrid Synthetic and Computational Study of an Optimized, Solvent-Free Approach to Curcuminoids
Authors of publication	Stepanova, Valeria A.; Guerrero, Andres; Schull, Cullen; Christensen, Joshua; Trudeau, Claire; Cook, Joshua; Wolmutt, Kyle; Blochwitz, Jordan; Ismail, Abdelrahman; West, Joseph K.; Wheaton, Amelia M.; Guzei, Ilia A.; Yao, Bin; Kubatova, Alena
Journal of publication	ACS Omega
Year of publication	2022
Journal volume	7
Journal issue	8
Pages of publication	7257 - 7277
a	11.62 ± 0.004 Å
b	10.769 ± 0.003 Å
c	13.577 ± 0.005 Å
α	90°
β	98.985 ± 0.011°
γ	90°
Cell volume	1678.1 ± 1 Å³
Cell temperature	100.01 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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