Information card for entry 7151140

Structure parameters

• Formula: C18 H20 Cl N O5
• Calculated formula: C18 H20 Cl N O5
• SMILES: o1ccc2c(OC)c3ccc(OC[C@@H](O)C(Cl)(C)C)c(OC)c3nc12
• 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: 7.3052 ± 0.0009 Å
• b: 13.9881 ± 0.0018 Å
• c: 17.435 ± 0.002 Å
• α: 70.603 ± 0.002°
• β: 87.747 ± 0.002°
• γ: 84.239 ± 0.002°
• Cell volume: 1672 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2467
• Weighted residual factors for all reflections included in the refinement: 0.2706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No