Information card for entry 7156095

Structure parameters

• Formula: C124.4 H156.62 N20 O25.4 S16.2
• Calculated formula: C124.4 H156.62 N20 O25.4 S16.2
• Title of publication: Disulphide bond exchange inhibited by air - kinetic and thermodynamic products in a library of macrocyclic cysteine derivatives.
• Authors of publication: Cholewiak, Agnieszka; Dobrzycki, Łukasz; Jurczak, Janusz; Ulatowski, Filip
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 2411 - 2420
• a: 19.763 ± 0.002 Å
• b: 21.594 ± 0.002 Å
• c: 33.712 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14387 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1545
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2197
• Weighted residual factors for all reflections included in the refinement: 0.2599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No