Information card for entry 4118900

Structure parameters

• Formula: C42 H36 N3 O5 P
• Calculated formula: C42 H36 N3 O5 P
• SMILES: P(=NC1=N[C@@]2(C(=O)N1COCc1ccccc1)C(=O)[C@]1(C(=O)OC[C@H]1[C@@H]2c1ccccc1)C)(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: 11.163 ± 0.006 Å
• b: 12.201 ± 0.006 Å
• c: 13.562 ± 0.007 Å
• α: 90°
• β: 94.723 ± 0.006°
• γ: 90°
• Cell volume: 1840.9 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No