Information card for entry 7152216

Structure parameters

• Chemical name: 2,7-bis(benzyloxy)tetrahydro-5a,10a-epidithiodipyrrolo[1,2-a:1',2'-d]- pyrazine-5,10(1H,6H)-dione and 2,7-bis(benzyloxy)tetrahydro-5a,10a-epitrithiodipyrrolo[1,2-a:1',2'-d]- pyrazine-5,10(1H,6H)-dione in the ration 2.69:0.31
• Formula: C74 H74 Cl6 N6 O12 S6.31
• Calculated formula: C74 H74 Cl6 N6 O12 S6.309
• 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: 11.4283 ± 0.0001 Å
• b: 17.1077 ± 0.0002 Å
• c: 19.3984 ± 0.0002 Å
• α: 90°
• β: 92.773 ± 0.001°
• γ: 90°
• Cell volume: 3788.18 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No