Information card for entry 1506071

Structure parameters

• Formula: C19 H23 N O7
• Calculated formula: C19 H23 N O7
• SMILES: [C@@H]12[C@@H]([C@H]([C@H](C=C1)Oc1cc3c(cc1)OCO3)NC(=O)OCC)OC(C)(C)O2.[C@H]12[C@H]([C@@H]([C@@H](C=C1)Oc1cc3c(cc1)OCO3)NC(=O)OCC)OC(C)(C)O2
• Title of publication: Application of palladium-catalyzed allylic arylation to the synthesis of a (+/-)-7-deoxypancratistatin analogue.
• Authors of publication: Shukla, Krupa H.; Boehmler, Debra J.; Bogacyzk, Suzanne; Duvall, Bridget R.; Peterson, William A.; McElroy, William T.; Deshong, Philip
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4183 - 4186
• a: 10.6655 ± 0.0004 Å
• b: 9.6467 ± 0.0004 Å
• c: 17.6175 ± 0.0007 Å
• α: 90°
• β: 91.198 ± 0.001°
• γ: 90°
• Cell volume: 1812.21 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No