Information card for entry 2222303

Structure parameters

• Chemical name: Diethyl <i>trans</i>-2,5-bis(4-methoxybenzylsulfanyl)-1,4-dimethyl- 3,6-dioxopiperazine-2,5-carboxylate
• Formula: C28 H34 N2 O8 S2
• Calculated formula: C28 H34 N2 O8 S2
• SMILES: CCOC(=O)[C@]1(SCc2ccc(cc2)OC)C(=O)N(C)[C@@](C(=O)N1C)(SCc1ccc(cc1)OC)C(=O)OCC
• Title of publication: Diethyl <i>trans</i>-2,5-bis(4-methoxybenzylsulfanyl)-1,4-dimethyl-3,6-dioxopiperazine-2,5-carboxylate
• Authors of publication: Polaske, Nathan W.; Nichol, Gary S.; Olenyuk, Bogdan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1583 - o1584
• a: 11.29 ± 0.002 Å
• b: 8.2259 ± 0.0016 Å
• c: 16.593 ± 0.003 Å
• α: 90°
• β: 109.704 ± 0.003°
• γ: 90°
• Cell volume: 1450.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes