Information card for entry 1513490

Structure parameters

• Formula: C22 H23 Br N2 O2
• Calculated formula: C22 H23 Br N2 O2
• SMILES: Brc1cc([C@@H]2N(CCc3c2[nH]c2ccccc32)C(=O)OC(C)(C)C)ccc1
• Title of publication: Conjugate-base-stabilized brønsted acids: catalytic enantioselective pictet-spengler reactions with unmodified tryptamine.
• Authors of publication: Mittal, Nisha; Sun, Diana X.; Seidel, Daniel
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1012 - 1015
• a: 9.75 ± 0.002 Å
• b: 11.39 ± 0.003 Å
• c: 17.892 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1987 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1579
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.1992
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No