Information card for entry 1503178

Structure parameters

• Formula: C18 H19 Br N2 O
• Calculated formula: C18 H19 Br N2 O
• SMILES: Brc1ccc2[nH]c3c(c2c1)CCN1[C@@]23[C@@H](CC1=O)CCCC2
• 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: 18.7232 ± 0.0004 Å
• b: 6.9539 ± 0.0002 Å
• c: 14.145 ± 0.0004 Å
• α: 90°
• β: 120.22 ± 0.0013°
• γ: 90°
• Cell volume: 1591.39 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9334
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No