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single crystal x ray diffraction data  (Bruker Corporation)

 
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    Bruker Corporation single crystal x ray diffraction data
    Single Crystal X Ray Diffraction Data, supplied by Bruker Corporation, used in various techniques. Bioz Stars score: 99/100, based on 6617 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/x-ray+diffraction+data/D8+QUEST/pm41877384-70-0-8
    Average 99 stars, based on 6617 article reviews
    single crystal x ray diffraction data - by Bioz Stars, 2026-10
    99/100 stars

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    Related Articles

    other:

    Article Title: Benstolizidines A-E: Indolizidine- and piperidine-type alkaloids from Benstonea parva.
    Article Snippet: X-ray diffraction analysis of 3 was carried out on a Rigaku-Oxford XtaLAB Synergy (Dualflex, AtlasS2) diffractometer with Cu Kα (λ = 1.54184 Å) radiation at 100 K.

    Analysis:

    Article Title: Benstolizidines A-E: Indolizidine- and piperidine-type alkaloids from Benstonea parva.
    Article Snippet: .. X-ray crystallographic analysis of compound 1 and co-crystals 2 and 3 X-ray diffraction analysis of 1 was carried out on a Bruker D8 Quest diffractometer equipped with a PHOTON III detector (Mo Kα radiation, λ = 0.71073), at room temperature, while for co-crystals 2 and 3, it was carried out on a Rigaku-Oxford XtaLAB Synergy (Dualflex, AtlasS2) diffractometer with Cu Kα (λ = 1.54184 Å) radiation at 100 K. Using Olex2, the structures were solved with SHELXT-2018/2 structure solution program using Intrinsic Phasing and refined with SHELXL-2018/3 refinement package using Least Square minimization. ..

    X-ray Diffraction:

    Article Title: Benstolizidines A-E: Indolizidine- and piperidine-type alkaloids from Benstonea parva.
    Article Snippet: .. X-ray crystallographic analysis of compound 1 and co-crystals 2 and 3 X-ray diffraction analysis of 1 was carried out on a Bruker D8 Quest diffractometer equipped with a PHOTON III detector (Mo Kα radiation, λ = 0.71073), at room temperature, while for co-crystals 2 and 3, it was carried out on a Rigaku-Oxford XtaLAB Synergy (Dualflex, AtlasS2) diffractometer with Cu Kα (λ = 1.54184 Å) radiation at 100 K. Using Olex2, the structures were solved with SHELXT-2018/2 structure solution program using Intrinsic Phasing and refined with SHELXL-2018/3 refinement package using Least Square minimization. ..

    Article Title: Antihyperglycemic nor-chamigrane sesquiterpenoids from the fungus Antrodiella albocinnanmomea.
    Article Snippet: Eight previously undescribed nor-chamigrane sesquiterpenoids, designated as antrodiellones A‒H (1‒8), were isolated from fermentation broth of Antrodiella albocinnamomea.. Notably, antrodiellone A (1) features a unique carbon skeleton.. Their structures were elucidated by comprehensive spectroscopic analyses, quantum calculations, and X-ray crystallography.

    Article Title: Ambiphilic p -Quinone Methides and α-Imino Ketones: Ca(II)-Catalyzed, One-Pot, Three-Component Synthesis of Benzoxazines.
    Article Snippet: A one-pot, three-component cyclization of 2-hydroxy p-quinone methides and in situ-formed α-imino ketones is described at room temperature to synthesize N-substituted 3,4-dihydro-2H-1,3-benzoxazine using a Ca(II) catalyst.. The reaction involves a cascade etherification followed by an intramolecular 1,6-conjugate aza-addition.. The NMR spectroscopy of the products indicates that the products are obtained as rotamers.



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    Workflow used for the analysis of the ML tools discussed in this article. (a) Optimization of the 65 X-ray crystal structures with either DFT or UMA, or no optimization, followed by calculations of magnetic shielding tensors either via RPBE or ShiftML3. (b) For the set of Ramos et al. , optimization of the reported PBE-D3 structures with either UMA (tasks omol or omc) or MACE-Polar-1, followed by calculations of magnetic shieldings with either PBE or ShiftML3.

    Journal: Chemical Science

    Article Title: Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials

    doi: 10.1039/d6sc04941a

    Figure Lengend Snippet: Workflow used for the analysis of the ML tools discussed in this article. (a) Optimization of the 65 X-ray crystal structures with either DFT or UMA, or no optimization, followed by calculations of magnetic shielding tensors either via RPBE or ShiftML3. (b) For the set of Ramos et al. , optimization of the reported PBE-D3 structures with either UMA (tasks omol or omc) or MACE-Polar-1, followed by calculations of magnetic shieldings with either PBE or ShiftML3.

    Article Snippet: Powder X-ray diffraction (PXRD) data were collected on a Rigaku MiniFlex benchtop diffractometer using Cu Kα radiation ( λ = 1.5406 Å) and a D/teX Ultra2 detector.

    Techniques:

    Comparison between the 13 C isotropic magnetic shieldings obtained via (a) X-ray/RPBE vs. RPBE-D2/RPBE, (b) UMA/RPBE vs. RPBE-D2/RPBE, (c) X-ray/ShiftML3 vs. RPBE-D2/RPBE, (d) UMA/ShiftML3 vs. RPBE-D2/RPBE. UMA was used with the task omol and the uma-s-1p1 model.

    Journal: Chemical Science

    Article Title: Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials

    doi: 10.1039/d6sc04941a

    Figure Lengend Snippet: Comparison between the 13 C isotropic magnetic shieldings obtained via (a) X-ray/RPBE vs. RPBE-D2/RPBE, (b) UMA/RPBE vs. RPBE-D2/RPBE, (c) X-ray/ShiftML3 vs. RPBE-D2/RPBE, (d) UMA/ShiftML3 vs. RPBE-D2/RPBE. UMA was used with the task omol and the uma-s-1p1 model.

    Article Snippet: Powder X-ray diffraction (PXRD) data were collected on a Rigaku MiniFlex benchtop diffractometer using Cu Kα radiation ( λ = 1.5406 Å) and a D/teX Ultra2 detector.

    Techniques: Comparison