Information card for entry 7152213

Structure parameters

• Chemical name: dodecahydro-6a,13a-epidithiopyrazino[1,2-a:4,5-a']diindole-6,13(1H,7H)-dione
• Formula: C18 H24 N2 O2 S2
• Calculated formula: C18 H24 N2 O2 S2
• SMILES: S1S[C@]23N(C(=O)[C@@]41N([C@H]1CCCC[C@H]1C4)C3=O)[C@H]1CCCC[C@H]1C2
• 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: 6.4416 ± 0.0006 Å
• b: 10.8045 ± 0.0005 Å
• c: 24.627 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1714 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No