Information card for entry 7158439

Structure parameters

• Formula: C21 H20 Cl N O6
• Calculated formula: C21 H20 Cl N O6
• SMILES: [Cl-].O1COc2cc3[C@H]4[NH+]([C@@H](c5c(C4)ccc4OCOc54)CC(=O)O)CCc3cc12
• Title of publication: A unified total synthesis of benzo[<i>d</i>][1,3]dioxole-type benzylisoquinoline alkaloids of aporphines, coptisines, and dibenzopyrrocolines.
• Authors of publication: Lv, Jie; Li, Zhi-Hong; Deng, An-Jun; Qin, Hai-Lin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 3
• Pages of publication: 658 - 666
• a: 11.6413 ± 0.0001 Å
• b: 12.8726 ± 0.0001 Å
• c: 25.5684 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3831.52 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 294.15 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No