Information card for entry 1550596

Structure parameters

• Formula: C22 H18 Br N O2
• Calculated formula: C22 H18 Br N O2
• SMILES: Brc1ccc2[nH]cc([C@](C=O)(c3ccc4cc(OC)ccc4c3)C)c2c1
• Title of publication: Oxidative Organocatalysed Enantioselective Coupling of Indoles with Aldehydes that Forms Quaternary Carbon Stereocentres
• Authors of publication: Rezayee, Nomaan Mohammed; Lauridsen, Vibeke Henriette; Næsborg, Line; Nguyen, Thanh V. Q.; Tobiesen, Henriette Natorp; Jorgensen, Karl Anker
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.3465 ± 0.0007 Å
• b: 10.4901 ± 0.0008 Å
• c: 18.9441 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1857.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0237
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No