Information card for entry 7116455

Structure parameters

• Chemical name: (+/-)-9-Iodo-1,2,3,4,5,6,7,8-octahydro-1,4;5,8-anti-dimethanoanthracene
• Formula: C16 H17 I
• Calculated formula: C16 H17 I
• SMILES: Ic1c2[C@@H]3CC[C@H](c2cc2[C@H]4CC[C@@H](c12)C4)C3.Ic1c2[C@H]3CC[C@@H](c2cc2[C@@H]4CC[C@H](c12)C4)C3
• Title of publication: Asymmetric Kita spirolactonisation catalysed by anti-dimethanoanthracene-based iodoarenes
• Authors of publication: Stephen J. Murray; Hasim Ibrahim
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 2376
• a: 10.6651 ± 0.0012 Å
• b: 14.1041 ± 0.0016 Å
• c: 17.531 ± 0.002 Å
• α: 90°
• β: 101.441 ± 0.002°
• γ: 90°
• Cell volume: 2584.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No