Information card for entry 1507662

Structure parameters

• Common name: Macralstonine
• Formula: C43 H52 N4 O5
• Calculated formula: C43 H52 N4 O5
• SMILES: O1C[C@H]2[C@H]3N(C)[C@H](c4n(C)c5ccccc5c4C3)C[C@H]2[C@H]([C@]1(O)C)Cc1c(OC)cc2n(C)c3c(c2c1)C[C@@H]1N(C)[C@H]3C[C@@H]2[C@H]1COC=C2C(=O)C
• 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: 30.173 ± 0.004 Å
• b: 6.7184 ± 0.0006 Å
• c: 18.895 ± 0.002 Å
• α: 90°
• β: 108.475 ± 0.014°
• γ: 90°
• Cell volume: 3632.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No