Information card for entry 7152211

Structure parameters

• Chemical name: (rac)-10a,10'a-bis(methylthio)octahydro-1H,1'H-5a,5'a-bidipyrrolo- [1,2-a:1',2'-d]pyrazine-5,5',10,10'(6H,6'H,10aH,10'aH)-tetraone
• Formula: C22 H30.25 N4 O4.125 S2
• Calculated formula: C22 H30.25 N4 O4.125 S2
• Title of publication: Thiolation of symmetrical and unsymmetrical diketopiperazines.
• Authors of publication: Ruff, Bettina M.; Zhong, Sabilla; Nieger, Martin; Bräse, Stefan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 935 - 940
• a: 9.648 ± 0.001 Å
• b: 14.822 ± 0.002 Å
• c: 16.441 ± 0.003 Å
• α: 104.68 ± 0.01°
• β: 103.17 ± 0.01°
• γ: 91.75 ± 0.01°
• Cell volume: 2204.8 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No