Information card for entry 7152212

Structure parameters

• Chemical name: hexadecahydropyrazino[1,2-a:4,5-a']diindole-6,13-dione
• Formula: C18 H26 N2 O2
• Calculated formula: C18 H26 N2 O2
• SMILES: N12[C@H]3CCCC[C@H]3C[C@H]1C(=O)N1[C@H]3CCCC[C@H]3C[C@H]1C2=O
• 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: 6.43 ± 0.001 Å
• b: 11.207 ± 0.002 Å
• c: 21.269 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1532.7 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.1287
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No