Crystallography Open Database

Information card for entry 4519347

4519346 << 4519347 >> 4519348

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Coordinates	4519347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 O4
Calculated formula	C24 H24 O4
SMILES	O(C)c1ccc(cc1)/C=C1/C(O)=C(C(=O)\C=C\c2ccc(OC)cc2)CCC1
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	10.6564 ± 0.0009 Å
b	7.937 ± 0.0007 Å
c	22.4894 ± 0.0014 Å
α	90°
β	97.249 ± 0.004°
γ	90°
Cell volume	1886.9 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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