Information card for entry 1504881

Structure parameters

• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: O1C2(OCC1)[C@H]1[C@@H](C=C2)C2(OCCO2)C=C1
• Title of publication: Highly practical catalytic asymmetric 1,4-addition of arylboronic acids in water using new hydrophilic chiral bicyclo[3.3.0] diene ligands.
• Authors of publication: Feng, Chen-Guo; Wang, Zhi-Qian; Shao, Cheng; Xu, Ming-Hua; Lin, Guo-Qiang
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 18
• Pages of publication: 4101 - 4104
• a: 6.1336 ± 0.0007 Å
• b: 11.728 ± 0.0014 Å
• c: 14.5571 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1047.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No