Information card for entry 7213235

Structure parameters

• Formula: C18 H17 Br O5
• Calculated formula: C18 H17 Br O5
• SMILES: Brc1cc2[C@H]([C@@H](Oc2cc1)c1cc(OC)c(OC)cc1)C(=O)OC
• 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: 11.094 ± 0.002 Å
• b: 28.75 ± 0.002 Å
• c: 5.363 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1710.5 ± 1 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: 0.0446
• Weighted residual factors for significantly intense reflections: 0.156
• Goodness-of-fit parameter for significantly intense reflections: 1.168
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No