Information card for entry 4118646

Structure parameters

• Formula: C16 H17 N O4
• Calculated formula: C16 H17 N O4
• SMILES: O[C@H]1C[C@@H]2N3CC[C@@]2(C(=O)C1)c1c(C3)cc2OCOc2c1.O[C@@H]1C[C@H]2N3CC[C@]2(C(=O)C1)c1c(C3)cc2OCOc2c1
• Title of publication: Development of an Intramolecular Aryne Ene Reaction and Application to the Formal Synthesis of (\±)-Crinine
• Authors of publication: David A. Candito; Dennis Dobrovolsky; Mark Lautens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15572 - 15580
• a: 5.7213 ± 0.0002 Å
• b: 23.2071 ± 0.001 Å
• c: 9.8994 ± 0.0004 Å
• α: 90°
• β: 91.14 ± 0.002°
• γ: 90°
• Cell volume: 1314.13 ± 0.09 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No