Information card for entry 7154793

Structure parameters

• Chemical name: Monomethyl (S)-pyrrolidin-2-ylmethyl 3-bromobenzoate-(1R,2R)-1-(3,4,5-trimethoxyphenyl)-6,7-methylenedioxy-1,2-dihydronaphthalene-2,3-dicarboxylate amide ester
• Formula: C35 H34 Br N O10
• Calculated formula: C35 H34 Br N O10
• SMILES: Brc1cc(C(=O)OC[C@H]2N(C(=O)C3=Cc4c(cc5OCOc5c4)[C@H]([C@H]3C(=O)OC)c3cc(OC)c(OC)c(OC)c3)CCC2)ccc1
• Title of publication: Formal synthesis of (-)-podophyllotoxin through the photocyclization of an axially chiral 3,4-bisbenzylidene succinate amide ester - a flow photochemistry approach.
• Authors of publication: Lisiecki, Kamil; Krawczyk, Krzysztof K.; Roszkowski, Piotr; Maurin, Jan K.; Czarnocki, Zbigniew
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 460 - 469
• a: 9.1914 ± 0.0002 Å
• b: 17.0779 ± 0.0003 Å
• c: 10.5669 ± 0.0002 Å
• α: 90°
• β: 98.692 ± 0.002°
• γ: 90°
• Cell volume: 1639.63 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No