Information card for entry 7151139

Structure parameters

• Formula: C19 H21 N O6
• Calculated formula: C19 H21 N O6
• SMILES: o1ccc2c(OC)c3c(CC(OO)C(=C)C)c(OC)c(OC)cc3nc12
• Title of publication: Synthesis, structure and stereochemistry of quinoline alkaloids from Choisya ternata.
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Loke, Pui L.; Malone, John F.; McRoberts, W. Colin; Hamilton, John T. G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 18
• Pages of publication: 2983 - 2991
• a: 14.913 ± 0.003 Å
• b: 15.95 ± 0.003 Å
• c: 14.25 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3389.5 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.18
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No