Information card for entry 7248213

Structure parameters

• Chemical name: methyl (R)-2-(5-bromopyridin-2-yl)-4,5-dihydrothiazole-4-carboxylate
• Formula: C10 H9 Br N2 O2 S
• Calculated formula: C10 H9 Br N2 O2 S
• Title of publication: 2-cyanopyridine derivatives enable N-terminal cysteine bioconjugation and peptide bond cleavage of glutathione under aqueous and mild conditions
• Authors of publication: Yano, Tetsuya; Yamada, Takahiro; Isida, Hiroaki; Ohashi, Nami; Itoh, Toshimasa
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 6542 - 6547
• a: 14.61601 ± 0.00013 Å
• b: 4.09391 ± 0.00004 Å
• c: 18.54407 ± 0.00016 Å
• α: 90°
• β: 100.646 ± 0.0008°
• γ: 90°
• Cell volume: 1090.52 ± 0.017 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No