Information card for entry 4130771

Structure parameters

• Formula: C25 H27 Br O4
• Calculated formula: C25 H27 Br O4
• SMILES: Brc1ccc(C(=O)OC[C@@]2([C@]34C=C(C)[C@H](CC3)CC4=O)C(=O)C(CC=C2)(C)C)cc1.Brc1ccc(C(=O)OC[C@]2([C@@]34C=C(C)[C@@H](CC3)CC4=O)C(=O)C(CC=C2)(C)C)cc1
• 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: 18.1209 ± 0.0019 Å
• b: 6.9681 ± 0.0007 Å
• c: 17.8943 ± 0.0018 Å
• α: 90°
• β: 102.802 ± 0.003°
• γ: 90°
• Cell volume: 2203.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0797
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No