Information card for entry 1507661

Structure parameters

• Common name: Perhentinine dimethyl diiodide salt
• Formula: C45 H58 I2 N4 O5
• Calculated formula: C45 H66 I1.851 N4 O9
• SMILES: n1(c2[C@H]3[N+]([C@H]([C@H]4[C@H]([C@H](Cc5cc6c7c(n(c6cc5OC)C)[C@H]5[N+]([C@H]([C@H]6[C@@H](C5)C(=COC6)C(=O)C)C7)(C)C)[C@@](C)(O)OC4)C3)Cc2c2c1cccc2)(C)C)C.O.O.O.O.[I-].[I-]
• Title of publication: Perhentidines a-C: macroline-macroline bisindoles from alstonia and the absolute configuration of perhentinine and macralstonine.
• Authors of publication: Lim, Siew-Huah; Low, Yun-Yee; Tan, Shin-Jowl; Lim, Kuan-Hon; Thomas, Noel F.; Kam, Toh-Seok
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 942 - 950
• a: 14.5059 ± 0.0002 Å
• b: 14.8002 ± 0.0002 Å
• c: 22.4594 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4821.81 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.591
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No