Information card for entry 1501848

Structure parameters

• Common name: Alstoumerine
• Formula: C22 H26 Cl6 N2 O2
• Calculated formula: C22 H26 Cl6 N2 O2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.OC[C@@H]1[C@H]2C[C@@H]3N([C@H]1Cc1c3n(c3c1cccc3)C)C=C2[C@@H](O)C
• Title of publication: Lumutinines A-D, linearly fused macroline-macroline and macroline-sarpagine bisindoles from Alstonia macrophylla.
• Authors of publication: Lim, Siew-Huah; Tan, Shin-Jowl; Low, Yun-Yee; Kam, Toh-Seok
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 2556 - 2562
• a: 10.389 ± 0.0002 Å
• b: 10.4473 ± 0.0002 Å
• c: 23.0709 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2504.05 ± 0.08 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: 0.0493
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No