CSD Entry KIVCAT

Identifier	KIVCAT
Source Database	as531be
Reliability Score	Explain score
Author(s)	M.Gdaniec
Reference	Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. (1991), 47, 1296, doi:10.1107/S0108270190013774
Formula	C₃₀ H₃₀ O₈,0.5(C₆ H₁₄ O)
Compound	1,1',6,6',7,7'-Hexahydroxy-5,5'-di- isopropyl-3,3'-dimethyl-(2,2'- binaphthalene)-8,8'-dicarboxaldehyde di- n-propyl ether clathrate
Synonym	Gossypol di-n-propyl ether clathrate
Space Group	C 2/c
Cell Lengths	a 11.544(3) b 30.602(7) c 16.472(4)
Cell Angles	α 90 β 90.84(2) γ 90
Cell Volume	5818.43
Z, Z'	Z: 8 Z': 1
R-Factor (%)	6.8
SMILES	CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O.CCCOCCC
Disorder	The di-n-propyl ether molecule is statistically disordered.
Reduced Cell Lengths	a 11.544 b 16.3535 c 16.472
Reduced Cell Angles	α 89.7035 β 89.16 γ 69.332
Reduced Cell Volume	2909.21
Temperature (K)	Room Temp.(283-303)
Density (CCDC)	1.301
Average Sigma (C-C)	0.01 < sigma <= 0.03
Radiation Probe	x-ray
Remarks	No study temperature is reported.
Analogues	Isostructural with the ethyl acrylate,acetylacetone, propyl butyrate, butyl ethyl ether and methyl (S)-2-chloropropionate inclusion analogues
Deposition Numbers	IUCR Coeditor Code: IUCr SE0032
Experiment Type	single crystal
CCDC Class	Supramolecular Entity