Information card for entry 1512290

Structure parameters

• Formula: C28 H25 N O2
• Calculated formula: C28 H25 N O2
• SMILES: C(=O)(c1ccccc1)[C@@H]1C(=O)N2[C@@H]([C@H]1C=C)CC(C2)(c1ccccc1)c1ccccc1.C(=O)(c1ccccc1)[C@H]1C(=O)N2[C@H]([C@@H]1C=C)CC(C2)(c1ccccc1)c1ccccc1
• Title of publication: Pd(II)-Catalyzed Intramolecular 1,2-Aminoalkylation of Conjugated 1,3-Dienes for the Synthesis of Pyrrolizidines.
• Authors of publication: Xing, Dong; Yang, Dan
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4370 - 4373
• a: 17.562 ± 0.003 Å
• b: 10.9065 ± 0.0016 Å
• c: 12.1315 ± 0.0017 Å
• α: 90°
• β: 103.47 ± 0.02°
• γ: 90°
• Cell volume: 2259.7 ± 0.6 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No