Information card for entry 4118902

Structure parameters

• Formula: C48 H32 N3 O2 P Si
• Calculated formula: C47 H52 N3 O3 P Si
• SMILES: c1(n(c2C(=O)[C@@H]([C@H]([C@@H](c2n1)c1ccccc1)CO[Si](C)(C)C(C)(C)C)C)COCc1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.c1(n(c2C(=O)[C@H]([C@@H]([C@H](c2n1)c1ccccc1)CO[Si](C)(C)C(C)(C)C)C)COCc1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A Biomimetic Route for Construction of the [4+2] and [3+2] Core Skeletons of Dimeric Pyrrole-Imidazole Alkaloids and Asymmetric Synthesis of Ageliferins
• Authors of publication: Xiao Wang; Xiaolei Wang; Xianghui Tan; Jianming Lu; Kevin W. Cormier; Zhiqiang Ma; Chuo Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 18834 - 18842
• a: 12.9114 ± 0.0015 Å
• b: 14.344 ± 0.002 Å
• c: 15.129 ± 0.002 Å
• α: 73.225 ± 0.003°
• β: 65.051 ± 0.002°
• γ: 69.261 ± 0.003°
• Cell volume: 2343.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1298
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No