Information card for entry 1501912

Structure parameters

• Formula: C17 H13 Cl O2
• Calculated formula: C17 H13 Cl O2
• SMILES: Clc1ccc([C@H]2O[C@H]3O[C@@H]2C(=C)c2ccccc32)cc1
• 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: 8.1646 ± 0.0003 Å
• b: 5.2885 ± 0.0002 Å
• c: 16.1885 ± 0.0006 Å
• α: 90°
• β: 99.21 ± 0.001°
• γ: 90°
• Cell volume: 689.98 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No