Information card for entry 7251676

Structure parameters

• Formula: C6 H6 Cl N3 O2 S
• Calculated formula: C6 H6 Cl N3 O2 S
• Title of publication: <i>N</i>-Cyano sulfoximine-mediated thiazole ligation with <i>N</i>-terminal cysteine under mild aqueous conditions.
• Authors of publication: Kim, Eunsil; Hyun, Ji Young; Song, Ji Ho; Lim, Hwan Jung; Park, Seong Jun
• Journal of publication: RSC medicinal chemistry
• Year of publication: 2025
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 1031 - 1036
• a: 5.7714 ± 0.0017 Å
• b: 7.345 ± 0.002 Å
• c: 9.348 ± 0.003 Å
• α: 97.665 ± 0.011°
• β: 106.034 ± 0.009°
• γ: 92.663 ± 0.009°
• Cell volume: 376.01 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No