Information card for entry 1547557

Structure parameters

• Formula: C37 H32 N2 O3
• Calculated formula: C37 H32 N2 O3
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1[C@@H](C=C[C@@H]2C[C@]1(C(=O)N(c2c1cccc2)C)c1ccccc1)c1ccccc1)Cc1ccccc1.O=C1N(C(=O)[C@H]2[C@@H]1[C@H](C=C[C@H]2C[C@@]1(C(=O)N(c2c1cccc2)C)c1ccccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Accessing 1,3-Dienes via Palladium-Catalyzed Allylic Alkylation of Pronucleophiles with Skipped Enynes.
• Authors of publication: Gao, Shang; Liu, Hao; Yang, Chi; Fu, Zhiyuan; Yao, Hequan; Lin, Aijun
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4710 - 4713
• a: 7.3961 ± 0.0005 Å
• b: 14.159 ± 0.002 Å
• c: 14.7965 ± 0.001 Å
• α: 113.245 ± 0.005°
• β: 93.815 ± 0.002°
• γ: 94.009 ± 0.004°
• Cell volume: 1412.7 ± 0.2 ų
• Cell temperature: 205 K
• Ambient diffraction temperature: 205 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No