Information card for entry 4035091

Structure parameters

• Formula: C32 H48 N2 O5
• Calculated formula: C32 H48 N2 O5
• SMILES: CC(C)N(C(C)C)C(=O)[C@]12CC[C@H](CC\1=N/[C@@H](C(=O)OC(C)(C)C)[C@@H](c1ccccc1)CC(=O)OC)C2(C)C
• Title of publication: Total Syntheses of (+)-α-Allokainic Acid and (-)-2- epi-α-Allokainic Acid Employing Ketopinic Amide as a Chiral Auxiliary.
• Authors of publication: Liang, Yu-Fu; Chung, Chuang-Chung; Liao, De-Jhong; Lee, Woo-Jer; Tu, Yu-Wei; Uang, Biing-Jiun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10564 - 10572
• a: 10.071 ± 0.003 Å
• b: 17.413 ± 0.004 Å
• c: 18.47 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3239 ± 1.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1826
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 0.621
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No