Information card for entry 7155612

Structure parameters

• Formula: C16 H20 N2 O
• Calculated formula: C16 H20 N2 O
• SMILES: O[C@@H]1n2c3ccccc3c3CCN([C@H](c23)CCC1)C
• Title of publication: Enantioselective total synthesis of (+)-arborescidine C and related tetracyclic indole alkaloids using organocatalysis.
• Authors of publication: Sheth, Vishal M.; Hong, Bor-Cherng; Lee, Gene-Hsiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3408 - 3412
• a: 8.109 ± 0.0002 Å
• b: 9.145 ± 0.0002 Å
• c: 9.2939 ± 0.0002 Å
• α: 90°
• β: 96.4248 ± 0.0006°
• γ: 90°
• Cell volume: 684.88 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No