Information card for entry 4119265

Structure parameters

• Common name: MPL-X-119#2
• Chemical name: (4S,12bS)-4-(4-Bromophenyl)-12-tosyl-1,3,4,6,7,12b-hexahydro- indolo[2,3-a]quinolizin-2(12H)-one Hemi(benzene) Solvate
• Formula: C31 H28 Br N2 O3 S
• Calculated formula: C31 H28 Br N2 O3 S
• 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: 8.1356 ± 0.0001 Å
• b: 24.0863 ± 0.0004 Å
• c: 14.2335 ± 0.0002 Å
• α: 90°
• β: 100.981 ± 0.001°
• γ: 90°
• Cell volume: 2738.08 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No