Information card for entry 4119266

Structure parameters

• Common name: MPL-X-119#1
• Chemical name: (4<i>R</i>,12b<i>S</i>)-4-(4-Bromophenyl)-12-tosyl-1,3,4,6,7,12b- hexahydro-indolo[2,3-<i>a</i>]quinolizin-2(12<i>H</i>)-one
• Formula: C28 H25 Br N2 O3 S
• Calculated formula: C28 H25 Br N2 O3 S
• SMILES: C1C(=O)C[C@@H](N2CCc3c4ccccc4n(c3[C@H]12)S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)Br
• Title of publication: Enantioselective Formal Aza-Diels-Alder Reactions of Enones with Cyclic Imines Catalyzed by Primary Aminothioureas
• Authors of publication: Mathieu P. Lalonde; Meredeth A. McGowan; Naomi S. Rajapaksa; Eric N. Jacobsen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1891 - 1894
• a: 8.7374 ± 0.0001 Å
• b: 9.172 ± 0.0001 Å
• c: 30.6914 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2459.59 ± 0.05 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No