Information card for entry 7158163

Structure parameters

• Formula: C15 H16 N4 O2 S2
• Calculated formula: C15 H16 N4 O2 S2
• Title of publication: Chalcogen bonding mediates the formation of supramolecular helices of azapeptides in crystals.
• Authors of publication: Shi, Di; Cao, Jinlian; Weng, Peimin; Yan, Xiaosheng; Li, Zhao; Jiang, Yun-Bao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 29
• Pages of publication: 6397 - 6401
• a: 10.1096 ± 0.0003 Å
• b: 8.1557 ± 0.0002 Å
• c: 10.7216 ± 0.0004 Å
• α: 90°
• β: 110.545 ± 0.004°
• γ: 90°
• Cell volume: 827.78 ± 0.05 ų
• Cell temperature: 99.97 ± 0.11 K
• Ambient diffraction temperature: 99.97 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No