Information card for entry 4035940

Structure parameters

• Formula: C48 H48 N4 O4 S2
• Calculated formula: C48 H48 N4 O4 S2
• Title of publication: Stereospecific Synthesis of Highly Substituted Piperazines via an One-Pot Three Component Ring-Opening Cyclization from N-Activated Aziridines, Anilines, and Propargyl Carbonates.
• Authors of publication: Chauhan, Navya; Pradhan, Sajan; Ghorai, Manas K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1757 - 1765
• a: 9.0177 ± 0.0007 Å
• b: 10.4022 ± 0.0009 Å
• c: 10.8349 ± 0.0009 Å
• α: 97.211 ± 0.003°
• β: 95.918 ± 0.002°
• γ: 96.014 ± 0.003°
• Cell volume: 995.78 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No