Information card for entry 4035093

Structure parameters

• Formula: C27 H48 N2 O6
• Calculated formula: C27 H48 N2 O6
• SMILES: [C@]12(/C(=N/[C@H](C(=O)OC(C)(C)C)[C@H](CC(=O)OC)C)C[C@@H](CC1)C2(C)C)C(=O)N(C(C)C)C(C)C.O
• 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: 9.8914 ± 0.0012 Å
• b: 11.3971 ± 0.0013 Å
• c: 13.1289 ± 0.0015 Å
• α: 90°
• β: 95.73 ± 0.002°
• γ: 90°
• Cell volume: 1472.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No