Information card for entry 7213407

Structure parameters

• Formula: C16 H20 Cl N O7
• Calculated formula: C16 H20 Cl N O7
• SMILES: O1[C@@H](Cc2c(c3ccccc3[n+](C)c12)OC)C(C)(C)O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis and absolute stereochemistry assignment of enantiopure dihydrofuro- and dihydropyrano-quinoline alkaloids
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Barr, Stephen A.; Carroll, Jonathan G.; Mackerracher, Donald; Malone, John F.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 20
• Pages of publication: 3397
• a: 8.715 ± 0.002 Å
• b: 18.175 ± 0.005 Å
• c: 21.948 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3476.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2253
• Weighted residual factors for all reflections included in the refinement: 0.2506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No