Information card for entry 4029181

Structure parameters

• Formula: C33 H40 O4
• Calculated formula: C33 H40 O4
• SMILES: O[C@@]12[C@]3(C[C@]4(C(=O)[C@]51C(=O)c1c(C([C@H]5C[C@]2(C[C@@H]3CC=C(C)C)C4=O)(C)C)cccc1)CC=C(C)C)C.O[C@]12[C@@]3(C[C@@]4(C(=O)[C@@]51C(=O)c1c(C([C@@H]5C[C@@]2(C[C@H]3CC=C(C)C)C4=O)(C)C)cccc1)CC=C(C)C)C
• Title of publication: Biomimetic total synthesis of (±)-doitunggarcinone a and (+)-garcibracteatone.
• Authors of publication: Pepper, Henry P.; Tulip, Stephen J.; Nakano, Yuji; George, Jonathan H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2564 - 2573
• a: 21.9005 ± 0.0008 Å
• b: 11.9505 ± 0.0004 Å
• c: 21.1324 ± 0.0009 Å
• α: 90°
• β: 104.066 ± 0.004°
• γ: 90°
• Cell volume: 5365 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No