Information card for entry 4035092

Structure parameters

• Formula: C10 H17 N O5
• Calculated formula: C10 H17 N O5
• SMILES: OC(=O)C[C@H]1[C@H](C(=C)C)C[NH2+][C@H]1C(=O)[O-].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: 5.976 ± 0.0002 Å
• b: 9.0579 ± 0.0004 Å
• c: 10.1215 ± 0.0004 Å
• α: 90°
• β: 91.597 ± 0.002°
• γ: 90°
• Cell volume: 547.66 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0238
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No