Information card for entry 4033557

Structure parameters

• Formula: C29 H37 N O4 S Si
• Calculated formula: C29 H37 N O4 S Si
• SMILES: [Si](OC[C@H]1c2ccc(OCc3ccccc3)cc2N(S(=O)(=O)c2ccc(cc2)C)C1)(C)(C)C(C)(C)C
• Title of publication: An Enantioselective Total Synthesis of (+)-Duocarmycin SA.
• Authors of publication: Schmidt, Michael A.; Simmons, Eric M.; Wei, Carolyn S.; Park, Hyunsoo; Eastgate, Martin D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3928 - 3940
• a: 8.3043 ± 0.0007 Å
• b: 22.819 ± 0.0016 Å
• c: 15.8252 ± 0.0012 Å
• α: 90°
• β: 102.756 ± 0.004°
• γ: 90°
• Cell volume: 2924.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No