Information card for entry 1502474

Structure parameters

• Formula: C31 H37 Br2 N O4
• Calculated formula: C31 H37 Br2 N O4
• SMILES: Brc1ccc(C2=CCC(CC=C(CN(C2)CCCCCC)c2ccc(Br)cc2)(C(=O)OC)C(=O)OC)cc1
• Title of publication: Palladium-catalyzed approach to stereodefined ten-membered cycles from 1,5-bisallenes.
• Authors of publication: Cheng, Jiajia; Jiang, Xuefeng; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5200 - 5203
• a: 15.4711 ± 0.0009 Å
• b: 9.7718 ± 0.0006 Å
• c: 39.174 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5922.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No