Information card for entry 4025354

Structure parameters

• Formula: C31 H26 N2 O5
• Calculated formula: C31 H26 N2 O5
• SMILES: O1c2c3c(c(cc2c2c4c(C(=[NH+][C@H](C1)C)N)cccc4ccc2)c1c(O)cccc1O)cccc3.O=C[O-]
• Title of publication: Enantioselective Synthesis of (+)-Estrone Exploiting a Hydrogen Bond-Promoted Diels-Alder Reaction
• Authors of publication: Marko Weimar; Gerd Dürner; Jan W. Bats; Michael W. Göbel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2718 - 2721
• a: 12.3468 ± 0.0014 Å
• b: 12.8449 ± 0.0012 Å
• c: 16.152 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2561.6 ± 0.5 ų
• Cell temperature: 166 ± 2 K
• Ambient diffraction temperature: 166 ± 2 K
• Number of distinct elements: 4
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No