There are two independent mol-ecules in the asymmetric unit of the title compound, C13H13NO5S, in both of which the ester substituent is nearly coplanar [C-C-C-O torsion angles = 2.7 (7) and -0.8 (7)°] with the planar fragment of the bicycle due to the formation of a strong O-H⋯O intra-molecular hydrogen bond. The vinyl group at the ring N atom is approximately orthogonal to the heterocyclic mean plane [C-N-C-C torsion angles = 103.1 (6) and 98.2 (5)°]. The refinement was performed on a two-component, non-merohedrally twinned crystal [population ratio = 0.483 (3):0.517 (3).
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http://dx.doi.org/10.1107/S1600536813028572 | DOI Listing |
Knee Surg Sports Traumatol Arthrosc
January 2025
Sports Medicine Service, Beijing Jishuitan Hospital, Capital Medical University, Beijing, China.
Purpose: To propose a new sign of patellar maltracking in recurrent patellar dislocation (RPD) and compare the differences in lower limb rotational and bony structural abnormalities among the different signs.
Patients And Methods: A retrospective study included 279 patients (mean age: 22 years; female: 81%) who underwent primary surgery for RPD over the past 4 years was performed. The patients were grouped based on the characteristics of patellar tracking: low-, moderate- and high-grade J-sign.
BMC Oral Health
January 2025
Department of Conservative Dentistry, College of Dentistry, Kyung Hee University, 26-6, Kyungheedae-ro, Dongdaemun-gu, Seoul, 02453, Republic of Korea.
Background: This study aims to compare design, phase transformation behavior, and torsional resistance of the ProGlider (PG) and ProTaper ultimate slider (PUS) and to compare the performance of two files in the glide-path preparation of a double-curved artificial canal.
Methods: Scanning electron microscopy, micro-computed tomography, and differential scanning calorimetry were used to characterize the samples. A torsional resistance test was performed to obtain ultimate strength and distortion angle.
IUCrdata
December 2024
School of Chemistry and Physics, University of KwaZulu-Natal, Private Bag X54001, Durban, 4000, South Africa.
The cation of the title salt, CHNO ·Br, has a dihedral angle of 24.26 (6)° between its fused imidazole and 4-nitro-phenyl rings and the N-C-C-O torsion angle associated with the hy-droxy-ethyl substituent is 60.15 (17)°.
View Article and Find Full Text PDFProteins
January 2025
Department of Biotechnology, Maulana Abul Kalam Azad University of Technology, Haringhata, India.
The structural plasticity of proteins at the molecular level is largely dictated by backbone torsion angles, which play a critical role in ligand recognition and binding. To establish the anion-induced cooperative arrangement of the main-chain (mc) torsion, herein, we analyzed a set of naturally occurring CαNN motifs as "static models" for their anion-binding competence through docking and molecular dynamics simulations and decoded its torsion angle influenced mc-driven anion recognition potential. By comparing a pool of 20 distinct sets of CαNN motif with identical sequences in their "anion bound/present, aP" and "anion free/absent, aA" versions, we could discern that there exists a positive correlation between the "difference of anion residence time (ΔR)" and "difference among the main-chain torsion angle" of the aP and aA population.
View Article and Find Full Text PDFBioinformatics
January 2025
Université Paris Saclay, Univ Evry, IBISC, Evry-Courcouronnes, 91020, France.
Motivation: Predicting the 3D structure of RNA is an ongoing challenge that has yet to be completely addressed despite continuous advancements. RNA 3D structures rely on distances between residues and base interactions but also backbone torsional angles. Knowing the torsional angles for each residue could help reconstruct its global folding, which is what we tackle in this work.
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