Information card for entry 7152214

Structure parameters

• Chemical name: 6a,13a-bis(methylthio)hexadecahydropyrazino[1,2-a:4,5-a']diindole-6,13-dione
• Formula: C20 H30 N2 O2 S2
• Calculated formula: C20 H30 N2 O2 S2
• SMILES: S([C@]12N([C@H]3CCCC[C@H]3C1)C(=O)[C@@]1(SC)N(C2=O)[C@H]2CCCC[C@H]2C1)C
• 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: 9.1262 ± 0.0009 Å
• b: 9.6454 ± 0.001 Å
• c: 11.5103 ± 0.0009 Å
• α: 91.426 ± 0.005°
• β: 101.32 ± 0.006°
• γ: 91.777 ± 0.005°
• Cell volume: 992.52 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1323
• Residual factor for significantly intense reflections: 0.1008
• Weighted residual factors for significantly intense reflections: 0.2044
• Weighted residual factors for all reflections included in the refinement: 0.2264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No