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 |