Information card for entry 7116089

Structure parameters

• Formula: C34 H31 N O2
• Calculated formula: C34 H31 N O2
• SMILES: O=C1N(c2ccc(cc2)C)C(=O)[C@@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2[C@@H]1C(=C\c1ccc(cc1)C)\C2=C/c1ccc(cc1)C
• Title of publication: Palladium-catalyzed [2+1+1] annulation of norbornenes with (z)-bromostyrenes: synthesis of bismethylenecyclobutanes via twofold C(sp2)-H bond activation
• Authors of publication: Jiangang Mao; Weiliang Bao
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15726
• a: 13.2828 ± 0.00018 Å
• b: 10.65296 ± 0.00014 Å
• c: 37.6191 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5323.15 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No