The single crystal X-ray diffraction data were collected using an Agilent Technologies SuperNova(s15383: 10a ), Rigaku XtaLAB SuperNova (s15380: 7c ), Rigaku «XtaLAB Synergy-S» (s15979: 6a ) and Agilent Technologies «Xcalibur» (e15: 8a , e16: 8c ) diffractometer. The temperature was kept at 100 K throughout the experiment. Empirical absorption correction was applied in CrysAlisPro (Agilent Technologies, 2014) program complex using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. The structures were solved by SHELXT program [38 (link)], using the least squares minimization in anisotropic (for non-hydrogen atoms) approximation, and refined with the SHELXL package [39 (link)] incorporated in the Olex2 program package [40 (link)]. The hydrogen atoms were introduced to the geometrically calculated positions and refined by attachment to the corresponding parent atoms. The disorder within one independent half of molecule s15380 was modeled by the free-populated superposition of two sets of the benzene ring coordinates, corresponding to slightly different positions of the ring in space. Crystallographic data for the studied samples were deposited at Cambridge Crystallographic Data center (6a : CCDC 2212189; 7c : CCDC—2212192; 8a : CCDC 1813554; 8c : CCDC 1813556 and 10a : CCDC 2212194).
Xcalibur
Manufactured by Agilent Technologies
Sourced in United States
The Xcalibur is a software platform for data acquisition and analysis in mass spectrometry. It provides a user-friendly interface for controlling and monitoring mass spectrometers, as well as tools for processing and interpreting mass spectrometry data.
Automatically generated - may contain errors
Lab products found in correlation
Crysalis pro, by Agilent Technologies (10 mentions)
Gemini diffractometerabsorption, by Agilent Technologies (4 mentions)
Eos gemini diffractometerabsorption, by Agilent Technologies (3 mentions)
Supernova, by Agilent Technologies (2 mentions)
Supernova, by Rigaku (1 mentions)
Xtalab supernova, by Rigaku (1 mentions)
Sapphire3 diffractometerabsorption, by Agilent Technologies (1 mentions)
Spectramax plus 384, by Molecular Devices (1 mentions)
96 well plate, by SPL Life Sciences (1 mentions)
Dulbecco modified eagle medium (dmem), by Thermo Fisher Scientific (1 mentions)
Ftir spectrophotometer, by Shimadzu (1 mentions)
Agilent uv visible spectrophotometer, by Agilent Technologies (1 mentions)
17 protocols using xcalibur
1
Single Crystal X-ray Diffraction Analysis
2
Single Crystal X-ray Diffraction Analysis
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Agilent Xcalibur, Eos, Gemini diffractometer
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011 ▸ ) Tmin = 0.43, Tmax = 0.60
16118 measured reflections
3195 independent reflections
3191 reflections with I > 2σ(I)
Rint = 0.021
3
Single-Crystal X-Ray Diffraction Analysis
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Agilent Xcalibur, Sapphire3 diffractometer
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2013 ▸ ) Tmin = 0.751, Tmax = 1.000
9479 measured reflections
4775 independent reflections
2524 reflections with I > 2σ(I)
Rint = 0.042
4
Cytotoxicity Evaluation of Novel Compound
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The required chemicals were purchased from Sigma-Aldrich (Seoul, South Korea) and used as received. The A549 cells for the cytotoxicity study were purchased from the Korea cell line bank, Seoul, South Korea. 3-(4, 5-dimethyl thiazol-2yl)-2, 5-diphenyl tetrazolium bromide (MTB), fetal bovine serum (FBS), trypsin, and dulbecco Modified Eagle Medium (DMEM) were procured from Thermo Fisher Scientific, Waltham, MA, USA. The glass coverslips, cell culture plates, 96 well plates required for cell cytotoxicity assay were obtained from SPL Life Sciences, Seoul, Korea. The FT-IR spectra was recorded in the 4000–400 cm−1 region with a Shimadzu FTIR spectrophotometer (Shimadzu, Kyoto, Japan) using KBr pellet. The 1H NMR and 13C NMR spectra were recorded on a Bruker AVANCE-500 (400 MHz) spectrometer (Bruker, Billerica, UK) using DMSO-d6 as a solvent. The UV-Visible spectra were recorded on an Agilent UV-Visible spectrophotometer (Agilent Technologies, Santa Clara, CA, USA). Single-crystal X-ray diffraction experiments were performed using an Xcalibur, Sapphire3, Gemini ultra diffractometer equipped with an Oxford Cryosystems 700 Series (Agilent Technologies, Santa Clara, CA, USA) low-temperature apparatus operating at T = 120(2) K. Spectramax Plus 384 (Molecular Devices, San Jose, CA, USA) microplate reader was used for this study.
5
Single Crystal X-ray Diffraction Analysis
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Agilent Xcalibur, Eos, Gemini diffractometer
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014 ▸ ) Tmin = 0.922, Tmax = 1.000
40706 measured reflections
25992 independent reflections
18033 reflections with I > 2σ(I)
Rint = 0.035
6
X-ray Crystallography of Organic Compounds
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The
crystals ofL1 , L5 , 1 , 1-CN , 2 , and 5 were immersed in
cryo-oil, mounted in a Nylon loop, and measured at a temperature of
150 or 100 K (L5 ). The structures were determined on
Bruker Kappa Apex II and Agilent Technologies Xcalibur diffractometers
using Mo Kα (λ = 0.71073 Å) and Cu Kα (λ
= 1.54184 Å) radiation, respectively. The APEX248 and CrysAlisPro49 program packages
were used for cell refinements and data reductions. A semiempirical
or numerical absorption correction (SADABS50 or SCALE3 ABSPACK49 ) was applied to all
data. The structures were solved by direct methods using the SHELXS-201451 (link) program with the WinGX52 (link) graphical user interface. Structural refinements were carried out
using SHELXL-2014.51 (link) The crystallization
solvent molecules in1-CN could not be resolved unambiguously;
their contribution to the calculated structure factors was taken into
account by using a SQUEEZE53 (link) routine of
PLATON.54 The missing solvent was not taken
into account in the unit cell content.
All non-H atoms were
anisotropically refined, and all hydrogen atoms were positioned geometrically
and constrained to ride on their respective parent atoms with C–H
= 0.89–0.99 Å and Uiso = 1.2–1.5Ueq(parent atom). The crystallographic details
are summarized inTable S1 .
crystals of
cryo-oil, mounted in a Nylon loop, and measured at a temperature of
150 or 100 K (
Bruker Kappa Apex II and Agilent Technologies Xcalibur diffractometers
using Mo Kα (λ = 0.71073 Å) and Cu Kα (λ
= 1.54184 Å) radiation, respectively. The APEX248 and CrysAlisPro49 program packages
were used for cell refinements and data reductions. A semiempirical
or numerical absorption correction (SADABS50 or SCALE3 ABSPACK49 ) was applied to all
data. The structures were solved by direct methods using the SHELXS-201451 (link) program with the WinGX52 (link) graphical user interface. Structural refinements were carried out
using SHELXL-2014.51 (link) The crystallization
solvent molecules in
their contribution to the calculated structure factors was taken into
account by using a SQUEEZE53 (link) routine of
PLATON.54 The missing solvent was not taken
into account in the unit cell content.
All non-H atoms were
anisotropically refined, and all hydrogen atoms were positioned geometrically
and constrained to ride on their respective parent atoms with C–H
= 0.89–0.99 Å and Uiso = 1.2–1.5Ueq(parent atom). The crystallographic details
are summarized in
7
X-ray Diffraction Analysis of Compounds
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The X-ray diffraction measurements for compounds 4a, 4b and 5 were performed on an Agilent XCalibur (Eos, Gemini) automated four-circle diffractometer (graphite monochromator, MoKα radiation, λ = 0.71073 Å, ω-scan mode, 2θmax = 62°). Data collection, cell refinement, data reduction were carried out using the CrysAlisPro.36 The structures 4a and 5 were solved by direct methods with the SHELXS program37 (link) and structure 4b was solved by with the SHELXT program.38 (link) Positional parameters of non-hydrogen atoms were refined by the full-matrix least-squares method in the anisotropic approximation using the SHELXL 2018/3 program.39 (link) All hydrogen atoms in compounds 4a and 4b were generated using the proper HFIX command and refined isotropically using the riding model. The hydrogen atoms in compound 5 were located in the Difference Fourier map and refined isotropically. Crystal data and structure refinement parameters are shown in Table S1 (see ESI).† The crystallographic data, coordinates of atoms, and geometric parameters for compounds 4a, 4b and 5 were deposited at the Cambridge Crystallographic Data Centre (entry no. CCDC 2064004 4a, CCDC 2064005 4b, and CCDC 2064003 5).
8
Single Crystal X-ray Diffraction Analysis
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Agilent Xcalibur, Eos, Gemini diffractometer
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014 ▸ ) Tmin = 0.834, Tmax = 1.000
14345 measured reflections
6319 independent reflections
4721 reflections with I > 2σ(I)
Rint = 0.032
9
Single-crystal X-ray Structural Analysis
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Agilent Xcalibur, Eos, Gemini diffractometer
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014 ▸ ) Tmin = 0.715, Tmax = 0.967
16365 measured reflections
8908 independent reflections
6481 reflections with I > 2σ(I)
Rint = 0.036
10
Crystal Structure Determination Protocol
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Agilent Xcalibur, Eos, Gemini diffractometer
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014 ▸ ) Tmin = 0.850, Tmax = 1.000
11300 measured reflections
5503 independent reflections
3958 reflections with I > 2σ(I)
Rint = 0.036
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