Information card for entry 7152189

Structure parameters

• Formula: C44 H70 Al2 Br2 Cl4 N2 O4
• Calculated formula: C44 H70 Al2 Br2 Cl4 N2 O4
• SMILES: c12c(cc(cc1C(C)(C)C)C(C)(C)C)C=[N]1[C@H](C[O]3[Al]1(O2)(Br)[O]1C[C@@H]([N]2=Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O[Al]312Br)C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: The asymmetric synthesis of chiral cyclic α-hydroxy phosphonates and quaternary cyclic α-hydroxy phosphonates.
• Authors of publication: Wang, Chubei; Xu, Chao; Tan, Xiaosong; Peng, Hao; He, Hongwu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 1680 - 1685
• a: 12.9848 ± 0.0017 Å
• b: 17.0304 ± 0.0017 Å
• c: 24.393 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5394.2 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No