Information card for entry 1503787

Structure parameters

• Common name: RSK-VI-047
• Chemical name: (R)-tert-Butyl 1-(3-Bromophenyl)-7-methoxy-3,4-dihydro-1H- pyrido[3,4-b]indole-2(9H)-carboxylate
• Formula: C23 H25 Br N2 O3
• Calculated formula: C23 H25 Br N2 O3
• SMILES: [C@@H]1(N(CCc2c3ccc(cc3[nH]c12)OC)C(=O)OC(C)(C)C)c1cc(ccc1)Br
• Title of publication: Weak Brønsted acid-thiourea co-catalysis: enantioselective, catalytic protio-Pictet-Spengler reactions.
• Authors of publication: Klausen, Rebekka S.; Jacobsen, Eric N.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 887 - 890
• a: 6.5763 ± 0.0001 Å
• b: 7.6247 ± 0.0001 Å
• c: 21.0655 ± 0.0003 Å
• α: 90°
• β: 98.511 ± 0.001°
• γ: 90°
• Cell volume: 1044.64 ± 0.03 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No