Information card for entry 7063597

Structure parameters

• Common name: 1S5R8T
• Chemical name: (1'S,5R)-N-(1'-(2'-phenyl-1'-methoxycarbonyl)ethyl)- 2-thioxo-5,6-dihydro-[1,3]dithiolo[4,5-b]dithiin -5-yl-acetamide
• Formula: C17 H17 N O3 S5
• Calculated formula: C17 H17 N O3 S5
• Title of publication: A series of enantiopure BEDT-TTF-acetamide derivatives with two stereogenic centres
• Authors of publication: Short, Jonathan I.; Rushbridge, Elizabeth K.; Blundell, Toby J.; Ogar, Joseph O.; Yang, Songjie; Wallis, John D.; Martin, Lee
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 3
• Pages of publication: 910 - 920
• a: 5.1016 ± 0.0001 Å
• b: 10.4751 ± 0.0001 Å
• c: 18.4059 ± 0.0003 Å
• α: 88.54 ± 0.001°
• β: 83.431 ± 0.001°
• γ: 89.743 ± 0.001°
• Cell volume: 976.83 ± 0.03 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No