Information card for entry 1503179

Structure parameters

• Formula: C17 H20 N2 O
• Calculated formula: C17 H20 N2 O
• SMILES: O=C1N2CCc3c([C@]2(C)[C@H](C1)C)[nH]c1c3cccc1C.O=C1N2CCc3c([C@@]2(C)[C@@H](C1)C)[nH]c1c3cccc1C
• Title of publication: Direct enantioselective Brønsted acid catalyzed N-acyliminium cyclization cascades of tryptamines and ketoacids.
• Authors of publication: Holloway, Chloe A.; Muratore, Michael E.; Storer, R. Lan; Dixon, Darren J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 4720 - 4723
• a: 5.7927 ± 0.0001 Å
• b: 12.1783 ± 0.0002 Å
• c: 20.5935 ± 0.0005 Å
• α: 90°
• β: 94.4916 ± 0.0008°
• γ: 90°
• Cell volume: 1448.31 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0964
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections: 0.1894
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No