Information card for entry 7213236

Structure parameters

• Formula: C24 H29 N O7
• Calculated formula: C24 H29 N O7
• SMILES: O1[C@H]([C@@H](c2cc(ccc12)[C@@H]([NH3+])CC(=O)OC(C)(C)C)C(=O)[O-])c1ccc(OC)c(OC)c1
• Title of publication: Asymmetric synthesis of the northern segment of ephedradine C
• Authors of publication: Russell, Michael G. N.; Baker, Raymond; Ball, Richard G.; Thomas, Steven R.; Tsou, Nancy N.; Castro, José L.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 893
• a: 11.799 ± 0.004 Å
• b: 25.651 ± 0.006 Å
• c: 7.991 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2419 ± 2 ų
• Cell temperature: 294 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 significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.166
• Goodness-of-fit parameter for significantly intense reflections: 1.272
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No