Information card for entry 4114347

Structure parameters

• Formula: C26 H27 N O3 S
• Calculated formula: C26 H27 N O3 S
• SMILES: n1(cc(c2ccccc12)[C@@H]1[C@H]([C@]2(C=C([C@@H]1CC2)C)C)C=O)S(=O)(=O)c1ccc(cc1)C.n1(cc(c2ccccc12)[C@H]1[C@@H]([C@@]2(C=C([C@H]1CC2)C)C)C=O)S(=O)(=O)c1ccc(cc1)C
• Title of publication: The Total Synthesis of (+)-Hapalindole Q by an Organomediated Diels-Alder Reaction
• Authors of publication: Aaron C. Kinsman; Michael A. Kerr
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14120 - 14125
• a: 37.6785 ± 0.0007 Å
• b: 37.6785 ± 0.0007 Å
• c: 8.196 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10076.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No