Crystal Structure of 5-Methoxyindirubin 3′-Oxime

Abstract

HyPix3000 diffractometer using graphite monochromated Cu- K α radiation K. crystal and experimental data Table The initial structure was solved by an intrinsic phasing method with SHELXT-2015. 8 All non-hydrogen atoms were refined using a full-matrix least-squares method on an F 2 utilizing SHELXL-2015. 9 All calculations were performed using Olex2 crystallographic software. 10 The residual electron density peaks, which may be from an EtOH molecule, were observed in the void area. The oxygen atoms in the EtOH molecules were disordered into four positions (O A–D ) with occupation factors of 0.333 (O A and O C ) The structure of 5-methoxyindirubin 3 ′ -oxime was determined by a single-crystal X-ray diffraction method at 93.15 K. The compound was crystallized in a monoclinic system, and was characterized as thus: P 2 1 / c , a = 16.0352(4)Å, b = 5.55140(10)Å, c = 17.2061(4)Å, β = 100.324(3) ° , Z = 4, and V = 1506.85(6)Å 3 . The crystal structure was solved by direct methods and refined by full-matrix least-squares on an F 2 to final values of R 1 = 0.0524 ( I > 2 σ ( I )) and wR 2 = 0.1411 (all data). 5-Methoxyindirubin