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D8 quest instrument

Manufactured by Bruker

The D8 QUEST is a high-performance X-ray diffractometer designed for advanced structural analysis. It features a four-circle goniometer and a robust detector system, enabling precise and reliable measurements of crystalline materials.

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2 protocols using d8 quest instrument

1

Structural Characterization of Organic Compound

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1H-NMR, 13C-NMR, HOMO-COSY, and HSQC spectra were obtained using BRUKER 400 MHz with TMS as the internal standard and CDCl3 as the solvent. AGILENT 6550 Q-TOF LC-MS (HRMS) was used for recording mass spectra. FT-IR was carried out using an AGILENT Cary 630 spectrophotometer. The spectra were recorded in the range between 400 to 4000 cm−1 using KBr pellets. Purity of the compound was confirmed using TLC and HPLC. For HPLC, an AGILENT 1260 Infinity high performance liquid chromatography system was used. X-ray data for the compound were collected at room temperature on a Bruker D8 QUEST instrument with an IμS Mo micro source (λ = 0.7107 A) and a PHOTON detector. The raw data frames were reduced and corrected for absorption effects using the Bruker Apex 3 software suite of programs.45 The structure was solved using the intrinsic phasing method and further refined with the SHELXL program and expanded using Fourier techniques.46 (link) Anisotropic displacement parameters were included for all non-hydrogen atoms. All C bound H atoms were positioned geometrically and treated as riding on their parent C atoms (C–H = 0.93–0.97 Å, and Uiso(H) = 1.5Ueq(C) for methyl H or 1.2Ueq(C) for other H atoms).47 The CCDC deposition number is 2117832.
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2

Single Crystal X-Ray Diffraction Protocol

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Single crystals for X-ray diffraction
experiments were performed at the analytical facility of the University
of Paderborn or at the University of Innsbruck. All crystals were
kept at 120(2) K or 153(2) K throughout data collection. Data collection
was performed using either the ApexIII software package on a Bruker
D8 Venture (Paderborn) or on a Bruker D8 Quest instrument (Innsbruck).
Data refinement and reduction were performed using the Bruker ApexIII
suite 2021. All structures were solved with SHELXT156 (link) and refined using the OLEX 2 software package.157 (link) Strongly disordered solvent molecules were
been removed using the SQUEEZE operation.158 (link) All nonhydrogen atoms were refined anisotropically, and hydrogen
atoms were included at the geometrically calculated positions and
refined using a riding model. For further crystallographic details,
see Tables S2 and S3 in the Supporting
Information.
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