Information card for entry 1501913

Structure parameters

• Formula: C23 H23 N O6 S
• Calculated formula: C23 H23 N O6 S
• SMILES: N1(S(=O)(=O)c2ccc(C)cc2)[C@H]2c3ccccc3C(=C)[C@@H]1CC2(C(=O)OC)C(=O)OC.N1(S(=O)(=O)c2ccc(C)cc2)[C@@H]2c3ccccc3C(=C)[C@H]1CC2(C(=O)OC)C(=O)OC
• Title of publication: One-Pot Construction of Aza- or Oxa-Bridged Benzocycloheptanes from Readily Available 2,3-Allenyl Malonates or 2,3-Allenols and o-Iodobenzaldehyde or Imine
• Authors of publication: Li, Qiankun; Jiang, Xinpeng; Fu, Chunling; Ma, Shengming
• Journal of publication: Organic Letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 466 - 469
• a: 10.2477 ± 0.0005 Å
• b: 10.6579 ± 0.0005 Å
• c: 11.7877 ± 0.0006 Å
• α: 97.636 ± 0.001°
• β: 99.784 ± 0.001°
• γ: 117.355 ± 0.001°
• Cell volume: 1093.62 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No