Information card for entry 7152210

Structure parameters

• Formula: C29 H29 N O8 S2
• Calculated formula: C29 H29 N O8 S2
• SMILES: c1(ccc(cc1)C[C@@H]1C(=O)[C@@H]2[C@@H]([C@H]2C(=O)OCC)N1S(=O)(=O)c1ccc(cc1)C)OS(=O)(=O)c1ccc(cc1)C
• Title of publication: Stereoselective synthesis and applications of nitrogen substituted donor-acceptor cyclopropanes (N-DACs) in the divergent synthesis of azacycles.
• Authors of publication: Gharpure, Santosh J.; Vijayasree, U.; Reddy, S. Raja Bhushan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1735 - 1738
• a: 7.9762 ± 0.0006 Å
• b: 8.4759 ± 0.0005 Å
• c: 11.3641 ± 0.0009 Å
• α: 83.948 ± 0.003°
• β: 80.632 ± 0.003°
• γ: 73.019 ± 0.002°
• Cell volume: 723.61 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No