Information card for entry 1547124

Structure parameters

• Formula: C32 H23 Br2 N O
• Calculated formula: C32 H23 Br2 N O
• SMILES: Brc1cc2C3([C@@]45c6ccccc6N([C@@]4(OCC5)C(=C3)c3ccccc3)C)c3c(c2cc1)ccc(Br)c3.Brc1cc2C3([C@]45c6ccccc6N([C@]4(OCC5)C(=C3)c3ccccc3)C)c3c(c2cc1)ccc(Br)c3
• Title of publication: BF3-Promoted Divergent Reactions between Tryptophols and Propargylic Alcohols.
• Authors of publication: Huang, Kai; Sheng, Guorong; Lu, Ping; Wang, Yanguang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 4114 - 4117
• a: 7.7055 ± 0.0006 Å
• b: 25.8797 ± 0.0014 Å
• c: 13.0746 ± 0.0011 Å
• α: 90°
• β: 107.697 ± 0.007°
• γ: 90°
• Cell volume: 2483.9 ± 0.3 ų
• Cell temperature: 170.1 K
• Ambient diffraction temperature: 170.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No