Information card for entry 1502815

Structure parameters

• Common name: Scholaricine
• Formula: C44 H58 N4 O11
• Calculated formula: C44 H58 N4 O11
• SMILES: CC(=O)OCC.C12[C@@]3([C@@H]4C[C@H](C=1C(=O)OC)[C@H]([C@H](C)O)CN4CC3)c1cccc(c1N2)O.C12[C@@]3([C@@H]4C[C@H](C=1C(=O)OC)[C@H]([C@H](C)O)CN4CC3)c1cccc(c1N2)O.O
• Title of publication: Strychnan and secoangustilobine A type alkaloids from Alstonia spatulata. Revision of the C-20 configuration of scholaricine.
• Authors of publication: Tan, Shin-Jowl; Low, Yun-Yee; Choo, Yeun-Mun; Abdullah, Zanariah; Etoh, Tadahiro; Hayashi, Masahiko; Komiyama, Kanki; Kam, Toh-Seok
• Journal of publication: Journal of natural products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 1891 - 1897
• a: 10.4901 ± 0.0003 Å
• b: 18.5736 ± 0.0005 Å
• c: 21.1075 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4112.56 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No