Information card for entry 1553204

Structure parameters

• Chemical name: 1-((1R*,2R*)-2-Hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• SMILES: O=C([C@@H]1[C@@H](O)CCc2ccccc12)C.O=C([C@H]1[C@H](O)CCc2ccccc12)C
• Title of publication: Epoxy and aziridinyl enolsilanes in diastereoselective inter- and intramolecular Friedel–Crafts alkylations
• Authors of publication: Ling, Jesse; Lam, Sze Kui; Lo, Brian; Lam, Sarah; Wong, Wing-Tak; Sun, Jian; Chen, Guanhua; Chiu, Pauline
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 457
• a: 9.8964 ± 0.0016 Å
• b: 7.7982 ± 0.0013 Å
• c: 13.421 ± 0.002 Å
• α: 90°
• β: 91.267 ± 0.002°
• γ: 90°
• Cell volume: 1035.5 ± 0.3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No