Construction and Screening of Fractional Library of Salviae Miltiorrhizae Radix et Rhizoma for the Rapid Identification of Active Compounds against Prostate Cancer

Table 2

Crystal data and structure refinement for compounds 7, 9, and 10.

Compound	7	9	10
CCDC deposit no.
Color/shape	Red/block	Red/block	Red/block
Cryst dimens, mm^3	0.56 0.34 0.20	0.50 0.36 0.25	0.58 0.37 0.15
Chemical formula	C19H20O3	C18H14O3	C19H18O3
Formula weight	296.35	278.29	294.34
Temperature, K	293 (2)	293 (2)	293 (2)
Crystal system	Orthorhombic	Triclinic	Orthorhombic
Space group	P21212	P-1	Pmna
Unit cell dimension	a = 14.466(1) Å	a = 8.693(2)Å	a = 6.701(1) Å
	b = 21.358(2) Å	b = 11.811(3)Å	b = 9.195(1) Å
	c = 9.8646(9) Å	c = 13.808(3)Å	c = 24.466(4) Å
		= 98.32(1)
		= 95.31(1)
		= 103.33(1)
Volume, Å^3	3047.8(5)	1353.3(5)	1507.7(5)
Z	8	4	4
Density, Mg/m^3	1.292	1.366	1.297
Abs coeff, mm^−1	0.086	0.093	0.087
Diffractometer/scan	Bruker CCD	Bruker CCD	Bruker CCD
Range, deg	1.70 to 25.02	1.50 to 25.12	1.66 to 24.99
Reflections mesd	16492	7399	7877
Indepnt reflns (Rint)	5381 (0.0371)	4766 (0.0347)	1449 (0.1026)
Obsd reflns [I > 2I]	3788	2239	973
Data/params	5381/383	4766/379	1449/136
Extinction coeff	0.0018(5)	0.000	0.000
Goodness of fit on F^2	1.054	0.894	1.021
R1 [I > 2(I)]	0.0614	0.0453	0.0550
(all data)	0.0907	0.1177	0.0827

R₁ = ||F_o| − |F_c|| |F_o|,  = [ [( − )²] [()²]]^1/2.