Skip to main content

Table 1 The crystal data, experimental conditions and structure refinement parameters for the compounds (I) and (II)

From: Synthesis and crystal structures of 5'-phenylspiro[indoline-3, 2'-pyrrolidin]-2-one derivatives

Parameters Compound (I) Compound (II)
Empirical formula C23H19N3O3 C24H21N3O4
Formula weight 385.41 415.44
Wavelength 0.71073 Å 0.71073 Å
Crystal system, space group Triclinic, P-1 Monoclinic, I 2/a
Unit cell dimensions a = 7.681(4)Å; α = 64.68(3)° a = 17.888(4)Å
  b = 11.655(5)Å; β = 76.11(4)° b = 11.260(3)Å; β = 108.65(4)°
  c = 12.824(3)Å; γ = 71.43(3)° c = 21.426(2)Å
Volume 976.5(7) Å3 4089.0(18) Å3
Z, Calculated density 2, 1.311 g/cm3 8, 1.350 g/cm3
Absorption coefficient 0.089 mm-1 0.094 mm-1
F(000) 404 1744
Crystal size 0.27 × 0.23 × 0.21 mm3 0.26 × 0.23 × 0.21 mm3
Theta range for data collection 2.10 to 19.98° 2.01 to 24.97°
Limiting indices -1≤h≤7, -11≤k≤11, -12≤l≤12 -21≤h≤21, -12≤k≤1, -25≤l≤25
Reflections collected/unique 2367/1820 [R(int) = 0.0173] 9624/3499 [R(int) = 0.4799]
Completeness to theta 99.70% 97.50%
Absorption correction Psi-scan Psi-scan
Refinement method Full-matrix least-squares on F2 Full-matrix least-squares on F2
Data/restraints/parameters 1820/0/271 3499/0/290
Goodness-of-fit on F2 1.265 1.157
Final R indices [I > 2σ(I)] R1 = 0.1054,wR2 = 0.4769 R1 = 0.0768,wR2 = 0.1874
R indices (all data) R1 = 0.1242,wR2 = 0.4954 R1 = 0.1941,wR2 = 0.2171
Extinction coefficient 0.004(8) 0.0011(6)
Largest diff. peak and hole 0.654 and -0.691 e.Å-3 0.642 and -0.228 e.Å-3