Information card for entry 4034823

Structure parameters

• Common name: Cyclo-adduct
• Formula: C34 H40 N2 O7
• Calculated formula: C34 H40 N2 O7
• SMILES: N12N(c3ccccc3)[C@@H](c3ccc(OC)cc3)CC[C@H]2C(C(=O)OCC)(C[C@@H]1c1cc(OC)c(OC)cc1)C(=O)OCC.N12N(c3ccccc3)[C@H](c3ccc(OC)cc3)CC[C@@H]2C(C(=O)OCC)(C[C@H]1c1cc(OC)c(OC)cc1)C(=O)OCC
• Title of publication: Lewis Acid Catalyzed Annulation of Cyclopropane Carbaldehydes and Aryl Hydrazines: Construction of Tetrahydropyridazines and Application Toward a One-Pot Synthesis of Hexahydropyrrolo[1,2- b]pyridazines.
• Authors of publication: Dey, Raghunath; Kumar, Pankaj; Banerjee, Prabal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5438 - 5449
• a: 9.794 ± 0.005 Å
• b: 13.608 ± 0.005 Å
• c: 23.799 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.22 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3159 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1538
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No