Information card for entry 4130576

Structure parameters

• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O=C/C=C1/[C@@]2([C@@H](C=C)[C@]([C@]1(O)C)(C(=O)CC2)C)C.O=C/C=C1/[C@]2([C@H](C=C)[C@@]([C@@]1(O)C)(C(=O)CC2)C)C
• Title of publication: 11-Step Total Synthesis of Pallambins C and D.
• Authors of publication: Martinez, Luisruben P.; Umemiya, Shigenobu; Wengryniuk, Sarah E.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 24
• Pages of publication: 7536 - 7539
• a: 7.8751 ± 0.0003 Å
• b: 13.4021 ± 0.0007 Å
• c: 13.2598 ± 0.0007 Å
• α: 90°
• β: 106.144 ± 0.001°
• γ: 90°
• Cell volume: 1344.29 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No