Information card for entry 4109055

Structure parameters

• Formula: C32 H42 O3
• Calculated formula: C32 H42 O3
• SMILES: O1[C@@H]2c3ccccc3[C@@H]3[C@@]1(CCCCCCC)[C@H]1c4c([C@@H]3O[C@@]1(O)[C@H]2CCCCCC)cccc4.O1[C@H]2c3ccccc3[C@H]3[C@]1(CCCCCCC)[C@@H]1c4c([C@H]3O[C@]1(O)[C@@H]2CCCCCC)cccc4
• Title of publication: Discovery of Chemical Reactions through Multidimensional Screening
• Authors of publication: Aaron B. Beeler; Shun Su; Chris A. Singleton; John A. Porco
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1413 - 1419
• a: 18.309 ± 0.004 Å
• b: 10.249 ± 0.002 Å
• c: 28.639 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5374.1 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No