Information card for entry 1555493

Structure parameters

• Formula: C17 H21 N
• Calculated formula: C17 H21 N
• SMILES: N1([C@@H]2[C@H]3[C@@]4([C@H]3c3c(cccc3)[C@H]2C4)C)CCCC1.N1([C@H]2[C@@H]3[C@]4([C@@H]3c3c(cccc3)[C@@H]2C4)C)CCCC1
• 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: 6.0723 ± 0.0012 Å
• b: 8.6709 ± 0.0017 Å
• c: 14.006 ± 0.003 Å
• α: 75.45 ± 0.03°
• β: 78.72 ± 0.03°
• γ: 70.16 ± 0.03°
• Cell volume: 666.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No