Information card for entry 1516228

Structure parameters

• Formula: C17 H14 O2
• Calculated formula: C17 H14 O2
• SMILES: O1[C@H]2O[C@@H](c3ccccc3)[C@@H]1C(=C)c1ccccc21.O1[C@@H]2O[C@H](c3ccccc3)[C@H]1C(=C)c1ccccc21
• 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: 10.6114 ± 0.0006 Å
• b: 10.5287 ± 0.0006 Å
• c: 46.396 ± 0.003 Å
• α: 90°
• β: 98.255 ± 0.002°
• γ: 90°
• Cell volume: 5129.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1501914
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No