Crystallography Open Database

Information card for entry 4519345

4519344 << 4519345 >> 4519346

Preview

Coordinates	4519345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.94 H34.88 B3 Cl1.88 N2 O8
Calculated formula	C24.939 H34.878 B3 Cl1.8774 N2 O8
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	18.071 ± 0.003 Å
b	7.8493 ± 0.0016 Å
c	21.159 ± 0.003 Å
α	90°
β	101.232 ± 0.015°
γ	90°
Cell volume	2943.8 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0534
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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