Information card for entry 1516605

Structure parameters

• Formula: C25 H36 O5
• Calculated formula: C25 H36 O5
• SMILES: O1[C@@H]2CC[C@@H]3[C@]([C@]12C)(C[C@H](OC(=O)/C(=C\C)C)[C@H]([C@]3(CCC1=CC(=O)OC1)C)C)C
• Title of publication: Diterpenes from the Endangered Goldenrod Solidago shortii.
• Authors of publication: Williams, Russell B.; Du, Lin; Norman, Vanessa L.; Goering, Matt G.; O'Neil-Johnson, Mark; Woodbury, Scott; Albrecht, Matthew A.; Powell, Douglas R.; Cichewicz, Robert H.; Eldridge, Gary R.; Starks, Courtney M.
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 1438 - 1444
• a: 13.9471 ± 0.0018 Å
• b: 8.2238 ± 0.001 Å
• c: 19.675 ± 0.002 Å
• α: 90°
• β: 93.918 ± 0.003°
• γ: 90°
• Cell volume: 2251.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No