Information card for entry 4130780

Structure parameters

• Common name: RR12-043
• Formula: C17 H22 O2
• Calculated formula: C17 H22 O2
• SMILES: O=C1C(=CCCC1(C)C)[C@@]12C=C([C@@H](CC1=O)CC2)C.O=C1C(=CCCC1(C)C)[C@]12C=C([C@H](CC1=O)CC2)C
• Title of publication: 11-Step Total Synthesis of (-)-Maoecrystal V.
• Authors of publication: Cernijenko, Artiom; Risgaard, Rune; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 30
• Pages of publication: 9425 - 9428
• a: 21.5194 ± 0.001 Å
• b: 10.6148 ± 0.0004 Å
• c: 12.7272 ± 0.0006 Å
• α: 90°
• β: 102.271 ± 0.002°
• γ: 90°
• Cell volume: 2840.8 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No