Information card for entry 1504449

Structure parameters

• Formula: C47 H53 Br O9
• Calculated formula: C47 H53 Br O9
• SMILES: Brc1ccc(C(=O)O[C@@H]2C[C@@H]3[C@@]([C@@H]4[C@]2(C)[C@]25[C@](C2)([C@H](C2=C[C@@]6(OC[C@@](C6)(OC)C)OC2=O)CC5)CC4)(CC=C2[C@@]3(CO[C@H](c3ccc4c(OCO4)c3)C2)C)C)cc1
• Title of publication: Dichapetalin-type triterpenoids and lignans from the aerial parts of Phyllanthus acutissima.
• Authors of publication: Tuchinda, Patoomratana; Kornsakulkarn, Jittra; Pohmakotr, Manat; Kongsaeree, Palangpon; Prabpai, Samran; Yoosook, Chalobon; Kasisit, Jitra; Napaswad, Chanita; Sophasan, Samaisukh; Reutrakul, Vichai
• Journal of publication: Journal of natural products
• Year of publication: 2008
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 655 - 663
• a: 7.8919 ± 0.0004 Å
• b: 12.0853 ± 0.0009 Å
• c: 43.592 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4157.6 ± 0.5 ų
• Cell temperature: 298 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: 0.0585
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No