Information card for entry 4109056

Structure parameters

• Formula: C23 H28 O6
• Calculated formula: C23 H28 O6
• SMILES: O1[C@]2(Oc3c([C@@H]1c1c(C2)cc(OC)c(OC)c1)c(=O)oc(c3)C)CCCCCC.O1[C@@]2(Oc3c([C@H]1c1c(C2)cc(OC)c(OC)c1)c(=O)oc(c3)C)CCCCCC
• 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: 7.1639 ± 0.0014 Å
• b: 11.318 ± 0.002 Å
• c: 14.06 ± 0.003 Å
• α: 106.268 ± 0.01°
• β: 90.217 ± 0.011°
• γ: 104.607 ± 0.011°
• Cell volume: 1055.6 ± 0.4 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: 0.0575
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No