Information card for entry 1505872

Structure parameters

• Formula: C12 H18 O2
• Calculated formula: C12 H18 O2
• SMILES: [C@]12(C=CC=C[C@@]1(CCCC2)CO)CO.[C@@]12(C=CC=C[C@]1(CCCC2)CO)CO
• Title of publication: Dearomatization-bis-alkylation of aromatic and heteroaromatic diesters promoted by Me3SnLi via a stanna-Brook rearrangement.
• Authors of publication: Monje, Pablo; Graña, Paula; Paleo, M. Rita; Sardina, F. Javier
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 951 - 954
• a: 7.432 ± 0.01 Å
• b: 21.592 ± 0.012 Å
• c: 7.462 ± 0.009 Å
• α: 90°
• β: 116.22 ± 0.11°
• γ: 90°
• Cell volume: 1074 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1949
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2793
• Weighted residual factors for all reflections included in the refinement: 0.3805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No