Information card for entry 7152099

Structure parameters

• Formula: C13 H13 I O
• Calculated formula: C13 H13 I O
• SMILES: Ic1ccc([C@@H]2C(=O)C=CC[C@H]2C)cc1
• Title of publication: An organocatalytic approach to enantiomerically enriched α-arylcyclohexenones and cyclohexanones.
• Authors of publication: Duce, Sara; Jorge, María; Alonso, Inés; Ruano, José Luis García; Cid, M Belén
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 8253 - 8260
• a: 5.4376 ± 0.0007 Å
• b: 9.7637 ± 0.0012 Å
• c: 22.815 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1211.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No