Information card for entry 4125744

Structure parameters

• Formula: C19 H20 O4
• Calculated formula: C19 H20 O4
• SMILES: O=C1C=CC2=C3[C@](CC[C@H]2[C@H]1C)([C@H](OC(=O)C3)c1cocc1)C.O=C1C=CC2=C3[C@@](CC[C@@H]2[C@@H]1C)([C@@H](OC(=O)C3)c1cocc1)C
• Title of publication: Assembly of the Limonoid Architecture by a Divergent Approach: Total Synthesis of (±)-Andirolide N via (±)-8α-Hydroxycarapin.
• Authors of publication: Schuppe, Alexander W.; Newhouse, Timothy R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 2
• Pages of publication: 631 - 634
• a: 16.3242 ± 0.0003 Å
• b: 6.3756 ± 0.0001 Å
• c: 28.92 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3009.9 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No