Information card for entry 7158438

Structure parameters

• Formula: C37 H28 N2 O9
• Calculated formula: C37 H28 N2 O9
• SMILES: O=C(N1[C@@H]2c3c(c4OCOc4cc3CC1)c1c(ccc3c1OCO3)C2)N1CCc2cc3OCOc3c3c4c(ccc5OCOc45)C[C@H]1c23
• 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: 8.37408 ± 0.00012 Å
• b: 26.0423 ± 0.0003 Å
• c: 13.33213 ± 0.00018 Å
• α: 90°
• β: 94.8115 ± 0.0014°
• γ: 90°
• Cell volume: 2897.23 ± 0.07 ų
• Cell temperature: 112.65 ± 0.1 K
• Ambient diffraction temperature: 112.65 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No