Information card for entry 4122906

Structure parameters

• Formula: C18 H17 N O3
• Calculated formula: C18 H17 N O3
• SMILES: c1cc(=O)c(c(C[C@]23c4ccccc4N=C2CCCC3)o1)O
• Title of publication: Thiourea-catalyzed enantioselective addition of indoles to pyrones: alkaloid cores with quaternary carbons.
• Authors of publication: Yeung, Charles S.; Ziegler, Robert E.; Porco, Jr, John A; Jacobsen, Eric N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 39
• Pages of publication: 13614 - 13617
• a: 7.2422 ± 0.0001 Å
• b: 9.7575 ± 0.0001 Å
• c: 20.2541 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1431.27 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No