Information card for entry 4029180

Structure parameters

• Formula: C28 H30 O4
• Calculated formula: C28 H30 O4
• SMILES: O=C1c2c(cccc2)C([C@H]2[C@]31C(=O)[C@@]1(C(=O)[C@@]4([C@@]3(O)[C@](C1)(CC4)C)C2)CC=C(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: 7.5132 ± 0.0004 Å
• b: 12.001 ± 0.0009 Å
• c: 13.375 ± 0.0009 Å
• α: 78.084 ± 0.006°
• β: 79.26 ± 0.005°
• γ: 73.336 ± 0.006°
• Cell volume: 1119.98 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1522
• 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