Information card for entry 1558447

Structure parameters

• Common name: Macropterin A
• Formula: C40 H56 O5
• Calculated formula: C40 H56 O5
• SMILES: C1CCC([C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC(=O)C1=C3C[C@@H]2[C@]34[C@]5(C[C@H]6[C@@H](CC[C@H]7C(CCC[C@]67C)(C)C)[C@@]3(C)O4)OC(=O)[C@H]1[C@H]2O5)(C)C
• Title of publication: Pterolobirins A and B, Oxygen-Bridged Cassane Diterpenoid Dimers from the Fruits of Pterolobium macropterum
• Authors of publication: Raksat, Achara; Aree, Thammarat; Pudhom, Khanitha
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 6.9234 ± 0.0002 Å
• b: 12.1772 ± 0.0003 Å
• c: 41.1985 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3473.35 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No