Information card for entry 4119174

Structure parameters

• Formula: C25 H22 N2 O3
• Calculated formula: C25 H22 N2 O3
• SMILES: c12c3ccccc3[nH]c1ccc1c2COC(=O)[C@@]1(CNC(=O)c1ccccc1)CC
• Title of publication: Access to the Akuammiline Family of Alkaloids: Total Synthesis of (+)-Scholarisine A
• Authors of publication: Gregory L. Adams; Patrick J. Carroll; Amos B. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 519 - 528
• a: 11.6957 ± 0.0008 Å
• b: 11.6957 ± 0.0008 Å
• c: 25.449 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3014.8 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No