Information card for entry 4130577

Structure parameters

• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O=C/C=C1\[C@](O)([C@@]2([C@H]([C@]1(CCC2=O)C)C=C)C)C.O=C/C=C1\[C@@](O)([C@]2([C@@H]([C@@]1(CCC2=O)C)C=C)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: 14.421 ± 0.005 Å
• b: 7.5148 ± 0.0018 Å
• c: 12.931 ± 0.004 Å
• α: 90°
• β: 103.204 ± 0.01°
• γ: 90°
• Cell volume: 1364.3 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No