Information card for entry 7132769

Structure parameters

• Formula: C29 H31 N3 O6 S
• Calculated formula: C29 H31 N3 O6 S
• SMILES: S(=O)(=O)(N1C([C@H]2N(N(Cc3ccccc3)CC2)[C@H]1c1ccccc1)(C(=O)OC)C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(N1C([C@@H]2N(N(Cc3ccccc3)CC2)[C@@H]1c1ccccc1)(C(=O)OC)C(=O)OC)c1ccc(cc1)C
• Title of publication: Redox-neutral zinc-catalyzed cascade [1,4]-H shift/annulation of diaziridines with donor-acceptor aziridines.
• Authors of publication: Samantaray, Swati; Maharana, Prabhat Kumar; Kar, Subhradeep; Saha, Sharajit; Punniyamurthy, Tharmalingam
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 25
• Pages of publication: 3441 - 3444
• a: 8.2702 ± 0.0012 Å
• b: 12.562 ± 0.0019 Å
• c: 13.769 ± 0.002 Å
• α: 89.503 ± 0.004°
• β: 79.822 ± 0.004°
• γ: 87.707 ± 0.004°
• Cell volume: 1406.8 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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: 0.0621
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No