Single Crystal Structure of Terfenadine Form I

Bookwala, Mustafa; Gumireddy, Ashwini; Aitken, Jennifer A.; Wildfong, Peter L.D.

doi:10.1007/s10870-021-00892-3

Cited by 3 publications

(1 citation statement)

References 30 publications

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“…BrÁ Á ÁH/ HÁ Á ÁBr and CÁ Á ÁH/HÁ Á ÁC contribute 12.2% and 9.8%, respectively, to the Hirshfeld surface. The placement of molecules in the crystal structure of the title compound results in efficient packing, as seen in the Hirshfeld surface analysis, which is further supported by the crystallographic density of 1.626 g cm À3 , which is relatively higher than other small molecule organic compounds (Bookwala et al, 2020(Bookwala et al, , 2022.…”

Section: Hirshfeld Surface Analysismentioning

confidence: 60%

Crystal structure of 4-bromo-N-(propylcarbamoyl)benzenesulfonamide

Bookwala¹,

Patel²,

Flaherty³

et al. 2022

Acta Cryst E

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The title compound, C10H13BrN2O3S, 1, contains a sulfonyl urea moiety, which possesses potential therapeutic functions (e.g., anti-diabetic and herbicidal). The geometry of 1 is similar to its closely related analogues, chlorpropamide and tolbutamide. This compound crystallizes in the monoclinic space group C2/c, having one molecule in its asymmetric unit. The crystal structure of 1, recorded at 296 K, shows intermolecular N—H...O and C—H...O-type infinite hydrogen-bonded chains involving the sulfonyl urea moiety. Hirshfeld surface analysis and the two-dimensional fingerprint plots confirmed hydrogen bonding as the dominant feature in the crystal packing.

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Section: Hirshfeld Surface Analysismentioning

confidence: 60%

Crystal structure of 4-bromo-N-(propylcarbamoyl)benzenesulfonamide

Bookwala¹,

Patel²,

Flaherty³

et al. 2022

Acta Cryst E

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Metal free regioselective synthesis, crystal structure, antioxidant evaluation and Hirshfeld surface analysis of 4,5-diaryl isoxazoles

Kumar,

Kamal,

Kumar

et al. 2023

Journal of Molecular Structure

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Understanding the Influence of API Conformations on Amorphous Dispersion Formation Potential Predictions using the R3m Molecular Descriptor

DeBoyace,

Bookwala,

Zhou

et al. 2024

Mol. Pharmaceutics

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The R3m molecular descriptor (R-GETAWAY third-order autocorrelation index weighted by the atomic mass) has previously been shown to encode molecular attributes that appear to be physically and chemically relevant to grouping diverse active pharmaceutical ingredients (API) according to their potential to form persistent amorphous solid dispersions (ASDs) with polyvinylpyrrolidone−vinyl acetate copolymer (PVPVA). The initial R3m dispersibility model was built by using a single three-dimensional (3D) conformation for each drug molecule. Since molecules in the amorphous state will adopt a distribution of conformations, molecular dynamics simulations were performed to sample conformations that are probable in the amorphous form, which resulted in a distribution of R3m values for each API. Although different conformations displayed R3m values that differed by as much as 0.4, the median of each R3m distribution and the value predicted from the single 3D conformation were very similar for most structures studied. The variability in R3m resulting from the distribution of conformations was incorporated into a logistic regression model for the prediction of ASD formation in PVPVA, which resulted in a refinement of the classification boundary relative to the model that only incorporated a single conformation of each API.

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Single Crystal Structure of Terfenadine Form I

Cited by 3 publications

References 30 publications

Crystal structure of 4-bromo-N-(propylcarbamoyl)benzenesulfonamide

Crystal structure of 4-bromo-N-(propylcarbamoyl)benzenesulfonamide

Metal free regioselective synthesis, crystal structure, antioxidant evaluation and Hirshfeld surface analysis of 4,5-diaryl isoxazoles

Understanding the Influence of API Conformations on Amorphous Dispersion Formation Potential Predictions using the R3m Molecular Descriptor

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