Information card for entry 4031034

Structure parameters

• Formula: C25 H32 O4
• Calculated formula: C25 H32 O4
• SMILES: O1C(=O)C[C@]2(C(=O)C[C@@]3([C@H](CC=C3C[C@@]12COCc1ccccc1)C(C)C)C)C
• Title of publication: Total synthesis of neodolastane diterpenes trichoaurantianolides C and d.
• Authors of publication: Williams, David R.; Gladen, Paul T.; Pinchman, Joseph R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5474 - 5493
• a: 10.6858 ± 0.0004 Å
• b: 6.5912 ± 0.0003 Å
• c: 15.6583 ± 0.0007 Å
• α: 90°
• β: 100.169 ± 0.003°
• γ: 90°
• Cell volume: 1085.52 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No