Information card for entry 4101249

Structure parameters

• Common name: boecp1
• Formula: C42 H58 O12
• Calculated formula: C42 H58 O12
• SMILES: O(C)CO[C@H]1C=C(CO)C[C@]2(OC(=O)/C(C2=O)=C(/OC)[C@]2([C@H]3[C@H](C=C[C@H]2/C(=C/COCc2ccc(OC)cc2)C)[C@@H](OCOC)[C@H](C[C@@H]3C)C)C)[C@@H]1CO
• Title of publication: Toward the development of a general chiral auxiliary. A total synthesis of (+)-tetronolide via a tandem ketene-trapping [4 + 2] cycloaddition strategy.
• Authors of publication: Boeckman, Jr, Robert K; Shao, Pengcheng; Wrobleski, Stephen T; Boehmler, Debra J; Heintzelman, Geoffrey R; Barbosa, Antonio J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 32
• Pages of publication: 10572 - 10588
• a: 12.2516 ± 0.0002 Å
• b: 12.8193 ± 0.0002 Å
• c: 24.8929 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3909.6 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No