Information card for entry 1505503

Structure parameters

• Formula: C17 H18 O3
• Calculated formula: C17 H18 O3
• SMILES: O1C(=O)O[C@]23[C@H]1CC=C([C@H]2CCCC3)c1ccccc1.O1C(=O)O[C@@]23[C@@H]1CC=C([C@@H]2CCCC3)c1ccccc1
• Title of publication: Gold-catalyzed tandem C-C and C-O bond formation: a highly diastereoselective formation of cyclohex-4-ene-1,2-diol derivatives.
• Authors of publication: Lim, Choongmin; Kang, Ji-Eun; Lee, Ji-Eun; Shin, Seunghoon
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 3539 - 3542
• a: 10.0439 ± 0.0007 Å
• b: 9.8777 ± 0.0007 Å
• c: 27.4151 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2719.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No