Information card for entry 4033464

Structure parameters

• Formula: C22 H20 O7
• Calculated formula: C22 H20 O7
• SMILES: O1CC2Cc3ccc4OCOc4c3C(=C2C1=O)c1cc(c(c(c1)OC)OC)OC
• Title of publication: Synthesis and Computational Studies Demonstrate the Utility of an Intramolecular Styryl Diels-Alder Reaction and Di-t-butylhydroxytoluene Assisted [1,3]-Shift to Construct Anticancer dl-Deoxypodophyllotoxin.
• Authors of publication: Saavedra, Diana I.; Rencher, Benjamin D.; Kwon, Doo-Hyun; Smith, Stacey J.; Ess, Daniel H.; Andrus, Merritt B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2018 - 2026
• a: 4.6806 ± 0.0002 Å
• b: 33.3839 ± 0.0011 Å
• c: 11.9303 ± 0.0004 Å
• α: 90°
• β: 101.048 ± 0.002°
• γ: 90°
• Cell volume: 1829.64 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No