Information card for entry 1555494

Structure parameters

• Formula: C19 H33 N O6
• Calculated formula: C19 H33 N O6
• SMILES: O.O.O.O(C(=O)[C@H]([C@@H]1[C@H]2N(C[C@@H]3[C@H]2c2c([C@H]1C3)cccc2)C)C)CC.O.O.O.O.O(C(=O)[C@@H]([C@H]1[C@@H]2N(C[C@H]3[C@@H]2c2c([C@@H]1C3)cccc2)C)C)CC.O
• Title of publication: Bidentate Lewis Acid Catalyzed Domino Diels-Alder Reaction of Phthalazine for the Synthesis of Bridged Oligocyclic Tetrahydronaphthalenes.
• Authors of publication: Schweighauser, Luca; Bodoky, Ina; Kessler, Simon N.; Häussinger, Daniel; Donsbach, Carsten; Wegner, Hermann A.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1330 - 1333
• a: 19.714 ± 0.004 Å
• b: 6.3466 ± 0.0013 Å
• c: 16.045 ± 0.003 Å
• α: 90°
• β: 90.8 ± 0.03°
• γ: 90°
• Cell volume: 2007.3 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1195
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No