Crystallography Open Database

Information card for entry 4519348

4519347 << 4519348 >> 4519349

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Coordinates	4519348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 Cl2 O2
Calculated formula	C19 H14 Cl2 O2
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	5.08 ± 0.0011 Å
b	27.367 ± 0.008 Å
c	5.5795 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	775.7 ± 0.3 Å³
Cell temperature	100.01 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.023
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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	No
Has F_obs	No

Version history

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