Information card for entry 7154271

Structure parameters

• Formula: C32 H36 N2 O4 S
• Calculated formula: C32 H36 N2 O4 S
• SMILES: c12ccccc1[C@H]1[C@]([C@H]([C@@H]3CCCN13)c1ccc(cc1)C(C)C)(CN2S(=O)(=O)c1ccc(cc1)C)C(=O)OC.c12ccccc1[C@@H]1[C@@]([C@@H]([C@H]3CCCN13)c1ccc(cc1)C(C)C)(CN2S(=O)(=O)c1ccc(cc1)C)C(=O)OC
• Title of publication: Highly regio- and diastereo-selective synthesis of novel tri- and tetra-cyclic perhydroquinoline architectures via an intramolecular [3 + 2] cycloaddition reaction.
• Authors of publication: Bakthadoss, M.; Kannan, D.; Srinivasan, J.; Vinayagam, V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2870 - 2874
• a: 10.3767 ± 0.0004 Å
• b: 10.8064 ± 0.0004 Å
• c: 15.0426 ± 0.0005 Å
• α: 75.845 ± 0.002°
• β: 76.824 ± 0.002°
• γ: 62.065 ± 0.002°
• Cell volume: 1432.29 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No