Information card for entry 1502583

Structure parameters

• Formula: C30 H31 N O7 S
• Calculated formula: C30 H31 N O7 S
• SMILES: S(=O)(=O)(N1C(C(=CC1c1ccccc1)c1ccc(OC)cc1)(C(=O)OCC)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Lewis acid-catalyzed [3 + 2]cyclo-addition of alkynes with N-tosyl-aziridines via carbon-carbon bond cleavage: synthesis of highly substituted 3-pyrrolines.
• Authors of publication: Li, Lei; Zhang, Junliang
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 5940 - 5943
• a: 10.2162 ± 0.0004 Å
• b: 11.3789 ± 0.0004 Å
• c: 12.256 ± 0.0004 Å
• α: 103.179 ± 0.001°
• β: 90.521 ± 0.001°
• γ: 94.858 ± 0.001°
• Cell volume: 1381.65 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No