Information card for entry 1502514

Structure parameters

• Formula: C22 H23 Br N2 O2
• Calculated formula: C22 H23 Br N2 O2
• SMILES: Brc1ccc([C@@H]2N(CCc3[nH]c4ccccc4c23)C(=O)OC(C)(C)C)cc1
• Title of publication: Thiourea-catalyzed enantioselective iso-Pictet-Spengler reactions.
• Authors of publication: Lee, Yunmi; Klausen, Rebekka S.; Jacobsen, Eric N.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5564 - 5567
• a: 10.1786 ± 0.0002 Å
• b: 10.4497 ± 0.0002 Å
• c: 19.1308 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2034.82 ± 0.07 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: 0.0245
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No