Information card for entry 7152215

Structure parameters

• Chemical name: 5a,10a-bis(methylthio)octahydrodipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione
• Formula: C12 H18 N2 O2 S2
• Calculated formula: C12 H18 N2 O2 S2
• SMILES: S([C@]12N(CCC1)C(=O)[C@@]1(SC)N(C2=O)CCC1)C.S([C@@]12N(CCC1)C(=O)[C@]1(SC)N(C2=O)CCC1)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: 17.1844 ± 0.0013 Å
• b: 7.3729 ± 0.0005 Å
• c: 10.8107 ± 0.0008 Å
• α: 90°
• β: 105.732 ± 0.003°
• γ: 90°
• Cell volume: 1318.39 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No