Information card for entry 7158947

Structure parameters

• Formula: C29 H32 N2 O5 S
• Calculated formula: C29 H32 N2 O5 S
• SMILES: c1cccc2[C@@]3(CCN([C@@H]3N(c12)C)S(=O)(=O)c1ccc(cc1)C)[C@@H](c1ccc(cc1)OC)C(=O)OCC
• Title of publication: Copper-catalyzed cascade reaction of tryptamines with diazo compounds to access hexahydropyrroloindoline derivatives
• Authors of publication: Kumar, Dharmendra; Chaudhary, Dhananjay; Km, Ishu; Yadav, Suman; Maurya, Naveen Kumar; Kant, Ruchir; Kuram, Malleswara Rao
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 10.21076 ± 0.00011 Å
• b: 11.6131 ± 0.00012 Å
• c: 11.52057 ± 0.00012 Å
• α: 90°
• β: 101.561 ± 0.001°
• γ: 90°
• Cell volume: 1338.38 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No