Table 1.

Detailed single-crystal X-ray diffraction data of polymorphs.

Identification Code	GW-1	GW-2	GW-3	GW-4
Empirical formula	C21H18F3NO3S2	C21H18F3NO3S2	C21H18F3NO3S2	C21H18F3NO3S2
Formula weight	453.48	453.48	453.48	453.48
Temperature/K	293(2)	293(2)	293(2)	293(2)
Crystal system	monoclinic	monoclinic	monoclinic	orthorhombic
Space group	P21/c	P21/n	C2/c	Pca21
a/Å	4.75852(13)	10.92669(10)	33.1318(18)	35.1542(3)
b/Å	19.4117(6)	9.68349(11)	4.5002(2)	4.906
c/Å	22.6359(6)	19.7719(2)	29.4838(11)	24.1208(3)
α/°	90	90	90	90
β/°	94.909(3)	98.2167(10)	107.691(5)	90
γ/°	90	90	90	90
Volume/Å3	2083.23(11)	2070.56(4)	4188.1(4)	4159.78(6)
Z	4	4	8	8
Z’	1	1	1	2
ρcalc g/cm3	1.446	1.455	1.438	1.447
μ/mm−1	2.769	2.785	2.754	2.773
F(000)	936.0	936.0	1872.0	1872.0
Crystal size/mm3	0.2 × 0.1 × 0.1	0.25 × 0.2 × 0.15	0.3 × 0.05 × 0.04	0.25 × 0.15 × 0.10
Radiation	CuKα (λ = 1.54184)	CuKα (λ = 1.54184)	CuKα (λ = 1.54184)	CuKα (λ = 1.54184)
2Θ range/°	6.008 to 141.96	8.758 to 141.298	6.294 to 149.676	6.222 to 141.31
Index ranges	−5 ≤ h ≤ 5, −23 ≤ k ≤ 22, −27 ≤ l ≤ 27	−13 ≤ h ≤ 13, −11 ≤ k ≤ 11, −22 ≤ l ≤ 24	−38 ≤ h ≤ 40, −5 ≤ k ≤ 5, −36 ≤ l ≤ 26	−42 ≤ h ≤ 42, −5 ≤ k ≤ 5, −27 ≤ l ≤ 29
Reflections collected	12,876	29,259	7093	59,180
Independent reflections	3951 [Rint = 0.0281, Rsigma = 0.0261]	3936 [Rint = 0.0247, Rsigma = 0.0130]	3938 [Rint = 0.0224, Rsigma = 0.0365]	7692 [Rint = 0.0498, Rsigma = 0.0239]
Data/restraints/parameters	3951/0/277	3936/1/274	3938/1/277	7692/3/553
Goodness-of-fit on F2	1.067	1.071	1.188	1.035
Final R indexes [I ≥ 2σ (I)]	R1 = 0.0481, wR2 = 0.1241	R1 = 0.0556, wR2 = 0. 1968	R1 = 0.0538, wR2 = 0.1620	R1 = 0.0514, wR2 = 0.1377
Final R indexes [all data]	R1 = 0.0641, wR2 = 0.1360	R1 = 0.0625, wR2 = 0.2041	R1 = 0.0845, wR2 = 0.1892	R1 = 0.0553, wR2 = 0.1435
Largest diff. peak/hole/e Å−3	0.35/−0.24	1.04/−0.59	0.54/−0.34	0.98/−0.25
Flack parameter				0.54(2)