Information card for entry 4129637

Structure parameters

• Formula: C25 H28 O3
• Calculated formula: C25 H28 O3
• SMILES: O[C@H]1C([C@@H]2[C@](C3=C[C@@H]4C=C(c5ccccc5)[C@]3(C(=O)C4=O)CC2)(CC1)C)(C)C.O[C@@H]1C([C@H]2[C@@](C3=C[C@H]4C=C(c5ccccc5)[C@@]3(C(=O)C4=O)CC2)(CC1)C)(C)C
• Title of publication: Total Synthesis of Atisane-Type Diterpenoids: Application of Diels-Alder Cycloadditions of Podocarpane-Type Unmasked ortho-Benzoquinones.
• Authors of publication: Song, Liqiang; Zhu, Guili; Liu, Yongjiang; Liu, Bo; Qin, Song
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 42
• Pages of publication: 13706 - 13714
• a: 7.4515 ± 0.0004 Å
• b: 11.8729 ± 0.0006 Å
• c: 11.9755 ± 0.0005 Å
• α: 74.697 ± 0.004°
• β: 85.538 ± 0.004°
• γ: 79.449 ± 0.005°
• Cell volume: 1004.15 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No